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

• ChemBase编号: 409155
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)N(c1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H32N4O3/c1-22-12-14-24(15-13-22)19-10-11-25(16-17(19)8-9-20(26)27)21(28)23(2)18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3,(H,26,27)/t17-,19+/m1/s1
• InChIKey: NLHXEOZGOZUGNJ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9325671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6266137
• LogD (pH = 7.4): -1.6300766
• Log P: -1.6202655
• 摩尔折射率: 109.292 cm^3
• 极化性: 42.394596 Å^3
• 极化表面积: 67.33 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: 1
• Log P: 1.21
• LOG S: -3.07
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5