N,1-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-2-carboxamide

• ChemBase编号: 787583
• 分子式: C16H24N2OS
• 平均质量: 292.43956
• 单一同位素质量: 292.1609344
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)C1N(C)CCCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCCCN1C)C
• InChI: InChI=1S/C16H24N2OS/c1-17-10-5-4-9-15(17)16(19)18(2)12-13-7-6-8-14(11-13)20-3/h6-8,11,15H,4-5,9-10,12H2,1-3H3
• InChIKey: TZFAGRNAWRJVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-2-carboxamide
• 别名: N,1-dimethyl-N-[3-(methylthio)benzyl]piperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.34701917
• LogD (pH = 7.4): 2.098141
• Log P: 2.7235749
• 摩尔折射率: 86.9471 cm^3
• 极化性: 33.797142 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4