1-(cyclohexylmethyl)-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 523338
• 分子式: C16H28N2O2S
• 平均质量: 312.47072
• 单一同位素质量: 312.18714915
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSC)CC1CCCCC1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C16H28N2O2S/c1-21-10-9-17-16(20)14-7-8-15(19)18(12-14)11-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,17,20)
• InChIKey: YSPZVFWOJLLYML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(methylthio)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.9401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.790673
• LogD (pH = 7.4): 1.7906733
• Log P: 1.7906733
• 摩尔折射率: 87.4313 cm^3
• 极化性: 34.223232 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.21
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5