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

• ChemBase编号: 833819
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)Nc1ccccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H30N4O3/c1-22-11-13-23(14-12-22)18-9-10-24(15-16(18)7-8-19(25)26)20(27)21-17-5-3-2-4-6-17/h2-6,16,18H,7-15H2,1H3,(H,21,27)(H,25,26)/t16-,18+/m1/s1
• InChIKey: LIPIJXJJKOEDIV-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(phenylcarbamoyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(phenylcarbamoyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(anilinocarbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8919525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4901583
• LogD (pH = 7.4): -1.4944601
• Log P: -1.4843873
• 摩尔折射率: 106.1761 cm^3
• 极化性: 40.556465 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: 0.36
• LOG S: -2.24
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5