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

• ChemBase编号: 561033
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-24-13-15-25(16-14-24)20-9-12-26(17-18(20)7-8-21(27)28)22(29)23(10-11-23)19-5-3-2-4-6-19/h2-6,18,20H,7-17H2,1H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: DXTBWUVQQTUSMA-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9849775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9296797
• LogD (pH = 7.4): -0.9312933
• Log P: -0.9224875
• 摩尔折射率: 113.0395 cm^3
• 极化性: 44.21877 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.11
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6