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

• ChemBase编号: 533303
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)Nc1c(c(ccc1)C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C22H34N4O3/c1-16-5-4-6-19(17(16)2)23-22(29)26-10-9-20(18(15-26)7-8-21(27)28)25-13-11-24(3)12-14-25/h4-6,18,20H,7-15H2,1-3H3,(H,23,29)(H,27,28)/t18-,20+/m1/s1
• InChIKey: MEJMIYCXFDFCJD-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9127796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4635771
• LogD (pH = 7.4): -0.46745834
• Log P: -0.45751655
• 摩尔折射率: 116.2585 cm^3
• 极化性: 44.082348 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.23
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5