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

• ChemBase编号: 658310
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)CCc2c(C)cccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C23H35N3O3/c1-18-5-3-4-6-19(18)7-9-22(27)26-12-11-21(20(17-26)8-10-23(28)29)25-15-13-24(2)14-16-25/h3-6,20-21H,7-17H2,1-2H3,(H,28,29)/t20-,21+/m1/s1
• InChIKey: QLNCLEKMFDIIJE-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(2-methylphenyl)propanoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(2-methylphenyl)propanoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[3-(2-methylphenyl)propanoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0919576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6088352
• LogD (pH = 7.4): -0.60751617
• Log P: -0.5996311
• 摩尔折射率: 115.4084 cm^3
• 极化性: 44.871475 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.72
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7