N-(2-chloro-4-fluorophenyl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 539781
• 分子式: C14H18ClFN2OS
• 平均质量: 316.8219232
• 单一同位素质量: 316.08124011
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1c(cc(cc1)F)Cl
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H18ClFN2OS/c1-20-9-10-3-2-6-18(8-10)14(19)17-13-5-4-11(16)7-12(13)15/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,19)
• InChIKey: YICZFBUZYKXHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluorophenyl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluorophenyl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(2-chloro-4-fluorophenyl)-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212867
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5301049
• LogD (pH = 7.4): 3.5300987
• Log P: 3.530105
• 摩尔折射率: 83.5354 cm^3
• 极化性: 31.320433 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: 2.48
• LOG S: -3.63
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3