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

• ChemBase编号: 649087
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(=O)c2ccc(cc2)CCC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCCc1ccc(cc1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-3-4-18-5-7-19(8-6-18)23(29)26-12-11-21(20(17-26)9-10-22(27)28)25-15-13-24(2)14-16-25/h5-8,20-21H,3-4,9-17H2,1-2H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: QQOSWTDUDHREDU-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8933277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14121918
• LogD (pH = 7.4): -0.145102
• Log P: -0.13541855
• 摩尔折射率: 115.958 cm^3
• 极化性: 44.653202 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: 1.41
• LOG S: -3.33
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7