1-cyclobutanecarbonyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 558073
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2cc(SC)ccc2)C)CC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H28N2O2S/c1-21(14-15-5-3-8-18(13-15)25-2)19(23)17-9-11-22(12-10-17)20(24)16-6-4-7-16/h3,5,8,13,16-17H,4,6-7,9-12,14H2,1-2H3
• InChIKey: WZJQTISWZYHKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-[3-(methylthio)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7076385
• LogD (pH = 7.4): 2.7076392
• Log P: 2.7076392
• 摩尔折射率: 103.6285 cm^3
• 极化性: 40.107315 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5