1-(cyclohexylcarbamoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 655352
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)CCOC)NC1CCCCC1
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)NC1CCCCC1)C(=O)O
• InChI: InChI=1S/C16H28N2O4/c1-22-11-9-16(14(19)20)8-5-10-18(12-16)15(21)17-13-6-3-2-4-7-13/h13H,2-12H2,1H3,(H,17,21)(H,19,20)
• InChIKey: YKERIRMNAIKQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylcarbamoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(cyclohexylcarbamoyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(cyclohexylamino)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4422536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44976804
• LogD (pH = 7.4): -1.312572
• Log P: 1.5425138
• 摩尔折射率: 82.8567 cm^3
• 极化性: 32.34423 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.06
• LOG S: -3.24
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5