N-(3-methylphenyl)-3-{[1-(2-methylpropyl)piperidin-4-yl]amino}propanamide

• ChemBase编号: 752140
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(CCC(CC1)NCCC(=O)Nc1cc(ccc1)C)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCC(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C19H31N3O/c1-15(2)14-22-11-8-17(9-12-22)20-10-7-19(23)21-18-6-4-5-16(3)13-18/h4-6,13,15,17,20H,7-12,14H2,1-3H3,(H,21,23)
• InChIKey: ZVXTUPCYUGOPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{[1-(2-methylpropyl)piperidin-4-yl]amino}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{[1-(2-methylpropyl)piperidin-4-yl]amino}propanamide
• 别名: 3-[(1-isobutylpiperidin-4-yl)amino]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.15825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0169659
• LogD (pH = 7.4): -0.71980023
• Log P: 2.74095
• 摩尔折射率: 97.9912 cm^3
• 极化性: 37.732883 Å^3
• 极化表面积: 44.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.26
• 极化表面积: 44.37 Å^2