N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 786591
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(Cc2nc(ccc2)C)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-17-14-21(28-3)10-11-22(17)25-23(27)12-9-19-7-5-13-26(15-19)16-20-8-4-6-18(2)24-20/h4,6,8,10-11,14,19H,5,7,9,12-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: RQCALOABTPWURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1902514
• LogD (pH = 7.4): 2.9245586
• Log P: 3.4840987
• Molar Refractivity: 113.7758 cm^3
• Polarizability: 43.64266 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.51
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6