1-(cyclohexylmethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 554555
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)CC1CCCCC1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C21H30N2O2S/c1-26-19-10-7-16(8-11-19)13-22-21(25)18-9-12-20(24)23(15-18)14-17-5-3-2-4-6-17/h7-8,10-11,17-18H,2-6,9,12-15H2,1H3,(H,22,25)
• InChIKey: DUWCGMLMEGGQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[4-(methylthio)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.626152
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.350994
• LogD (pH = 7.4): 3.3509943
• Log P: 3.3509943
• 摩尔折射率: 107.6769 cm^3
• 极化性: 41.949104 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: 3.92
• LOG S: -4.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5