(3S,5R)-1-(2-methoxybenzoyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 656169
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)c2c(OC)cccc2)C[C@H](C(=O)N2CCN(CC2)C)C[C@@H](C1)C(=O)O
• Canonical SMILES: COc1ccccc1C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C20H27N3O5/c1-21-7-9-22(10-8-21)18(24)14-11-15(20(26)27)13-23(12-14)19(25)16-5-3-4-6-17(16)28-2/h3-6,14-15H,7-13H2,1-2H3,(H,26,27)/t14-,15+/m1/s1
• InChIKey: UTIYRIBTSKSTMB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2-methoxybenzoyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2-methoxybenzoyl)-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2-methoxybenzoyl)-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7141333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4198122
• LogD (pH = 7.4): -2.8634267
• Log P: -2.4233487
• 摩尔折射率: 103.3725 cm^3
• 极化性: 39.633556 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.33
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4