3-ethyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 516563
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-2-20(19(24)25)10-5-13-22(15-20)18(23)17-8-6-16(7-9-17)14-21-11-3-4-12-21/h6-9H,2-5,10-15H2,1H3,(H,24,25)
• InChIKey: UMQGOSSMWSRNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[4-(1-pyrrolidinylmethyl)benzoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.818172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.110925786
• LogD (pH = 7.4): 0.1108661
• Log P: 0.11577242
• 摩尔折射率: 98.3434 cm^3
• 极化性: 37.677364 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: 1.52
• LOG S: -3.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5