N-(4-methoxy-2-methylphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 681141
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2ccncc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-16-14-19(28-2)6-7-20(16)24-21(26)8-5-17-4-3-13-25(15-17)22(27)18-9-11-23-12-10-18/h6-7,9-12,14,17H,3-5,8,13,15H2,1-2H3,(H,24,26)
• InChIKey: JFCPEESUUKWAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: 3-(1-isonicotinoylpiperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6249833
• LogD (pH = 7.4): 2.6278162
• Log P: 2.6278524
• Molar Refractivity: 110.0356 cm^3
• Polarizability: 41.342373 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.38
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6