(3S,5R)-1-(4-ethylbenzoyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 410188
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)c2ccc(cc2)CC)C[C@H](C(=O)N2CCN(CC2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C21H29N3O4/c1-3-15-4-6-16(7-5-15)19(25)24-13-17(12-18(14-24)21(27)28)20(26)23-10-8-22(2)9-11-23/h4-7,17-18H,3,8-14H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: YVUZQGWKVRNVCK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(4-ethylbenzoyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(4-ethylbenzoyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(4-ethylbenzoyl)-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.773106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2899029
• LogD (pH = 7.4): -1.7364532
• Log P: -1.2952721
• 摩尔折射率: 106.5515 cm^3
• 极化性: 40.68277 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.62
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4