3-ethyl-1-[2-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 675926
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccccc1N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-2-19(18(23)24)8-5-9-21(14-19)17(22)15-6-3-4-7-16(15)20-10-12-25-13-11-20/h3-4,6-7H,2,5,8-14H2,1H3,(H,23,24)
• InChIKey: MJBFWMSZJRDMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[2-(morpholin-4-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[2-(4-morpholinyl)benzoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2276144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0977846
• LogD (pH = 7.4): -0.62410367
• Log P: 2.3903828
• 摩尔折射率: 95.7628 cm^3
• 极化性: 36.17648 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4