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1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
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ChemBase ID:
370778
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Molecular Formular:
C22H28N4O
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Molecular Mass:
364.48392
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Monoisotopic Mass:
364.22631154
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SMILES and InChIs
SMILES:
C(=O)(Nc1c2c(ccc1)CCCC2)NC1CCN(Cc2cnccc2)CC1
Canonical SMILES:
O=C(Nc1cccc2c1CCCC2)NC1CCN(CC1)Cc1cccnc1
InChI:
InChI=1S/C22H28N4O/c27-22(25-21-9-3-7-18-6-1-2-8-20(18)21)24-19-10-13-26(14-11-19)16-17-5-4-12-23-15-17/h3-5,7,9,12,15,19H,1-2,6,8,10-11,13-14,16H2,(H2,24,25,27)
InChIKey:
XKFSEIVBQARHMK-UHFFFAOYSA-N
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Cite this record
CBID:370778 http://www.chembase.cn/molecule-370778.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
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IUPAC Traditional name
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1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
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Synonyms
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N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
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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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13.660199
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.6928598
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LogD (pH = 7.4)
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2.4470415
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Log P
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3.0869477
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Molar Refractivity
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109.8834 cm3
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Polarizability
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41.528435 Å3
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Polar Surface Area
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57.26 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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3.33
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LOG S
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-3.4
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Polar Surface Area
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57.26 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent