3-ethyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 591588
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccccc1N1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-2-19(18(23)24)10-7-13-21(14-19)17(22)15-8-3-4-9-16(15)20-11-5-6-12-20/h3-4,8-9H,2,5-7,10-14H2,1H3,(H,23,24)
• InChIKey: WTYMSEXIDXINRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[2-(pyrrolidin-1-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[2-(1-pyrrolidinyl)benzoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• 极化性: 35.462044 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.2557764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7222555
• LogD (pH = 7.4): 0.0013415213
• Log P: 2.8472676
• 摩尔折射率: 94.2293 cm^3

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.93