N-(3-fluoro-5-methylphenyl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 702270
• 分子式: C15H21FN2OS
• 平均质量: 296.4034432
• 单一同位素质量: 296.13586252
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1cc(cc(c1)C)F
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cc(C)cc(c1)F
• InChI: InChI=1S/C15H21FN2OS/c1-11-6-13(16)8-14(7-11)17-15(19)18-5-3-4-12(9-18)10-20-2/h6-8,12H,3-5,9-10H2,1-2H3,(H,17,19)
• InChIKey: BHJFLLSOYDFYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-5-methylphenyl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-fluoro-5-methylphenyl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(3-fluoro-5-methylphenyl)-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887219
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4394817
• LogD (pH = 7.4): 3.4394805
• Log P: 3.4394817
• 摩尔折射率: 83.7718 cm^3
• 极化性: 31.153812 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: 3.11
• LOG S: -4.02
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3