methyl 1-[2-(cyclohexylcarbamoyl)ethyl]piperidine-2-carboxylate

• ChemBase编号: 499606
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(C(C(=O)OC)CCCC1)CCC(=O)NC1CCCCC1
• Canonical SMILES: COC(=O)C1CCCCN1CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C16H28N2O3/c1-21-16(20)14-9-5-6-11-18(14)12-10-15(19)17-13-7-3-2-4-8-13/h13-14H,2-12H2,1H3,(H,17,19)
• InChIKey: KROADCMSDHKKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(cyclohexylcarbamoyl)ethyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(cyclohexylcarbamoyl)ethyl]piperidine-2-carboxylate
• 别名: methyl 1-[3-(cyclohexylamino)-3-oxopropyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.8433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19922656
• LogD (pH = 7.4): 1.6300361
• Log P: 1.8073692
• 摩尔折射率: 81.2462 cm^3
• 极化性: 32.251156 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6