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

• ChemBase ID: 649302
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: N1(Cc2c(cncc2)C)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1ccncc1C
• InChI: InChI=1S/C22H28ClN3O/c1-17-13-24-11-10-20(17)16-26-12-4-5-18(15-26)8-9-22(27)25-14-19-6-2-3-7-21(19)23/h2-3,6-7,10-11,13,18H,4-5,8-9,12,14-16H2,1H3,(H,25,27)
• InChIKey: WCYJBWODIQGELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62067515
• LogD (pH = 7.4): 2.290289
• Log P: 3.7398772
• Molar Refractivity: 111.1023 cm^3
• Polarizability: 43.07 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -3.25
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7