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1-(1-carbamoylpiperidine-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
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ChemBase ID:
470524
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Molecular Formular:
C19H25N3O4
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Molecular Mass:
359.4195
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Monoisotopic Mass:
359.1845063
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SMILES and InChIs
SMILES:
C(=O)(C1CN(C(=O)N)CCC1)N1CCC(C(=O)O)(CC1)c1ccccc1
Canonical SMILES:
O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)(C(=O)O)c1ccccc1
InChI:
InChI=1S/C19H25N3O4/c20-18(26)22-10-4-5-14(13-22)16(23)21-11-8-19(9-12-21,17(24)25)15-6-2-1-3-7-15/h1-3,6-7,14H,4-5,8-13H2,(H2,20,26)(H,24,25)
InChIKey:
UUXDBFGRURRKLX-UHFFFAOYSA-N
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Cite this record
CBID:470524 http://www.chembase.cn/molecule-470524.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(1-carbamoylpiperidine-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
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IUPAC Traditional name
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1-(1-carbamoylpiperidine-3-carbonyl)-4-phenylpiperidine-4-carboxylic acid
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Synonyms
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1-{[1-(aminocarbonyl)-3-piperidinyl]carbonyl}-4-phenyl-4-piperidinecarboxylic acid
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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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4.282871
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.5247277
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LogD (pH = 7.4)
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-2.25953
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Log P
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0.7158748
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Molar Refractivity
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95.7574 cm3
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Polarizability
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36.920242 Å3
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Polar Surface Area
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103.94 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.18
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LOG S
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-3.28
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Polar Surface Area
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103.94 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent