N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 334863
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1)c1cnc(cc1)C
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H26ClN3O2/c1-16-5-7-19(15-24-16)22(28)26-11-9-17(10-12-26)6-8-21(27)25-14-18-3-2-4-20(23)13-18/h2-5,7,13,15,17H,6,8-12,14H2,1H3,(H,25,27)
• InChIKey: XLGWBIRIARPUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.639532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6077545
• LogD (pH = 7.4): 2.6360936
• Log P: 2.636468
• Molar Refractivity: 111.0587 cm^3
• Polarizability: 42.54302 Å^3
• Polar Surface Area: 62.3 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: 2.69
• LOG S: -5.91
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6