N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(pyridin-2-yl)propanamide

• ChemBase ID: 603342
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: N1(CC(NC(=O)CCc2ncccc2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1ccccn1
• InChI: InChI=1S/C20H24ClN3O/c21-17-8-6-16(7-9-17)14-24-13-3-5-19(15-24)23-20(25)11-10-18-4-1-2-12-22-18/h1-2,4,6-9,12,19H,3,5,10-11,13-15H2,(H,23,25)
• InChIKey: QLZUOKBHGMJCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(pyridin-2-yl)propanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(pyridin-2-yl)propanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(2-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1615281
• LogD (pH = 7.4): 2.7152517
• Log P: 2.9412665
• Molar Refractivity: 100.7525 cm^3
• Polarizability: 39.46011 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: -4.02
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6