N-(2-fluoro-4-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 831797
• 分子式: C15H22FN3OS
• 平均质量: 311.4180832
• 单一同位素质量: 311.14676156
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1c(cc(cc1)C)F
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C15H22FN3OS/c1-12-3-4-14(13(16)11-12)17-15(20)19-7-5-18(6-8-19)9-10-21-2/h3-4,11H,5-10H2,1-2H3,(H,17,20)
• InChIKey: RUYVLKMAVXRIPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.552232
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0017593
• LogD (pH = 7.4): 2.4393375
• Log P: 2.620375
• 摩尔折射率: 87.8247 cm^3
• 极化性: 32.683525 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4