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N-(2,5-dimethoxyphenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
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ChemBase ID:
323700
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Molecular Formular:
C20H31N3O5
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Molecular Mass:
393.47724
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Monoisotopic Mass:
393.22637111
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(CC1)CCC(=O)NCCOC)Nc1cc(ccc1OC)OC
Canonical SMILES:
COCCNC(=O)CCC1CCN(CC1)C(=O)Nc1cc(OC)ccc1OC
InChI:
InChI=1S/C20H31N3O5/c1-26-13-10-21-19(24)7-4-15-8-11-23(12-9-15)20(25)22-17-14-16(27-2)5-6-18(17)28-3/h5-6,14-15H,4,7-13H2,1-3H3,(H,21,24)(H,22,25)
InChIKey:
VQEKTCSXRLFIJR-UHFFFAOYSA-N
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Cite this record
CBID:323700 http://www.chembase.cn/molecule-323700.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2,5-dimethoxyphenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
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IUPAC Traditional name
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N-(2,5-dimethoxyphenyl)-4-{2-[(2-methoxyethyl)carbamoyl]ethyl}piperidine-1-carboxamide
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Synonyms
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N-(2,5-dimethoxyphenyl)-4-{3-[(2-methoxyethyl)amino]-3-oxopropyl}-1-piperidinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.652229
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.0854586
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LogD (pH = 7.4)
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1.0854359
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Log P
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1.085459
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Molar Refractivity
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107.6379 cm3
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Polarizability
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41.011738 Å3
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Polar Surface Area
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89.13 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.03
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LOG S
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-3.61
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Polar Surface Area
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89.13 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent