3-[(3R,4S)-1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 865672
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(C(=O)NC)cccn1
• Canonical SMILES: CNC(=O)c1cccnc1N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O3/c1-21-20(28)16-4-3-8-22-19(16)25-9-7-17(15(14-25)5-6-18(26)27)24-12-10-23(2)11-13-24/h3-4,8,15,17H,5-7,9-14H2,1-2H3,(H,21,28)(H,26,27)/t15-,17+/m1/s1
• InChIKey: GAUWFDJOSYGPJN-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{3-[(methylamino)carbonyl]pyridin-2-yl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6543598
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3799598
• LogD (pH = 7.4): -2.2887762
• Log P: -2.283016
• 摩尔折射率: 109.4033 cm^3
• 极化性: 41.316887 Å^3
• 极化表面积: 89.01 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.77
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6