3-(2-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 335898
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(CC(NC(=O)CCc2c(Cl)cccc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccn1)CCc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O/c21-19-9-2-1-6-16(19)10-11-20(25)23-18-8-5-13-24(15-18)14-17-7-3-4-12-22-17/h1-4,6-7,9,12,18H,5,8,10-11,13-15H2,(H,23,25)
• InChIKey: VDKBPDIDDFAIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(2-chlorophenyl)-N-[1-(2-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8512477
• LogD (pH = 7.4): 3.0557823
• Log P: 3.1488225
• Molar Refractivity: 100.6541 cm^3
• Polarizability: 39.463406 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -3.77
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6