3-[(3-chlorophenyl)methyl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 686395
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C1(C(=O)O)(CN(C(=O)CN2CCCC2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)C(=O)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C19H25ClN2O3/c20-16-6-3-5-15(11-16)12-19(18(24)25)7-4-10-22(14-19)17(23)13-21-8-1-2-9-21/h3,5-6,11H,1-2,4,7-10,12-14H2,(H,24,25)
• InChIKey: MNNFLGXVFLBYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-(3-chlorobenzyl)-1-(pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1287193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028459966
• LogD (pH = 7.4): -0.110286444
• Log P: -0.021238951
• 摩尔折射率: 97.459 cm^3
• 极化性: 37.945103 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.61
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5