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

• ChemBase编号: 470628
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)Cc2cc(c(cc2)C)C)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)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H35N3O3/c1-17-4-5-19(14-18(17)2)15-22(27)26-9-8-21(20(16-26)6-7-23(28)29)25-12-10-24(3)11-13-25/h4-5,14,20-21H,6-13,15-16H2,1-3H3,(H,28,29)/t20-,21+/m1/s1
• InChIKey: ABKYHXRWTOAPNS-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.016983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5386261
• LogD (pH = 7.4): -0.5394342
• Log P: -0.5308807
• 摩尔折射率: 115.8486 cm^3
• 极化性: 44.79282 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: 1.81
• LOG S: -3.67
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6