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

• ChemBase ID: 524341
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(Cc2nc(ccc2)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-18-6-3-9-21(25-18)17-26-13-5-8-19(16-26)11-12-23(27)24-15-20-7-4-10-22(14-20)28-2/h3-4,6-7,9-10,14,19H,5,8,11-13,15-17H2,1-2H3,(H,24,27)
• InChIKey: FISWKQWMKURVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38373455
• LogD (pH = 7.4): 2.1180418
• Log P: 2.677582
• Molar Refractivity: 111.7888 cm^3
• Polarizability: 43.72944 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -3.92
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7