N-(2-chloro-5-fluorophenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 432795
• 分子式: C14H18ClFN2OS
• 平均质量: 316.8219232
• 单一同位素质量: 316.08124011
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1cc(ccc1Cl)F
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C14H18ClFN2OS/c1-20-9-10-4-6-18(7-5-10)14(19)17-13-8-11(16)2-3-12(13)15/h2-3,8,10H,4-7,9H2,1H3,(H,17,19)
• InChIKey: KXJKLAMZPJGEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-fluorophenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-fluorophenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(2-chloro-5-fluorophenyl)-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.793911
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.488548
• LogD (pH = 7.4): 3.4885316
• Log P: 3.4885483
• 摩尔折射率: 83.6342 cm^3
• 极化性: 31.313189 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: 3.15
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3