N-(4-fluoro-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 446215
• 分子式: C15H21FN2OS
• 平均质量: 296.4034432
• 单一同位素质量: 296.13586252
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1c(cc(cc1)F)C
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C15H21FN2OS/c1-11-9-13(16)3-4-14(11)17-15(19)18-7-5-12(6-8-18)10-20-2/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,19)
• InChIKey: JZVMOXCNYMUTKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(4-fluoro-2-methylphenyl)-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.913098
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3979251
• LogD (pH = 7.4): 3.397925
• Log P: 3.3979251
• 摩尔折射率: 83.8706 cm^3
• 极化性: 31.153852 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3