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

• ChemBase编号: 377888
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2ccc(cc2)CC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O3/c1-3-17-4-6-18(7-5-17)22(28)25-11-10-20(19(16-25)8-9-21(26)27)24-14-12-23(2)13-15-24/h4-7,19-20H,3,8-16H2,1-2H3,(H,26,27)/t19-,20+/m1/s1
• InChIKey: CMOZEJUHGTZTSC-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8942416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58580065
• LogD (pH = 7.4): -0.589659
• Log P: -0.5799874
• 摩尔折射率: 111.357 cm^3
• 极化性: 42.81279 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: 0.88
• LOG S: -2.78
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6