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

• ChemBase编号: 671149
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: C1(C(=O)O)(CN(C(=O)CN2CCCC2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C15H26N2O3/c1-2-6-15(14(19)20)7-5-10-17(12-15)13(18)11-16-8-3-4-9-16/h2-12H2,1H3,(H,19,20)
• InChIKey: ADIAQTDXSMMEHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3403316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.30931
• LogD (pH = 7.4): -1.3827512
• Log P: -1.2957977
• 摩尔折射率: 77.1602 cm^3
• 极化性: 30.165668 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: 2.05
• LOG S: -3.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5