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

• ChemBase编号: 681141
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-3-yl]propanamide
• 别名: 3-(1-isonicotinoylpiperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6249833
• LogD (pH = 7.4): 2.6278162
• Log P: 2.6278524
• 摩尔折射率: 110.0356 cm^3
• 极化性: 41.342373 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.38
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6