N-(4-chloro-3-fluorophenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 380101
• 分子式: C14H19ClFN3OS
• 平均质量: 331.8365632
• 单一同位素质量: 331.09213914
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1cc(c(cc1)Cl)F
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H19ClFN3OS/c1-21-9-8-18-4-6-19(7-5-18)14(20)17-11-2-3-12(15)13(16)10-11/h2-3,10H,4-9H2,1H3,(H,17,20)
• InChIKey: KVZIDBKGRGUIKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.921739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0695755
• LogD (pH = 7.4): 2.521779
• Log P: 2.710998
• 摩尔折射率: 87.5883 cm^3
• 极化性: 32.857307 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: 3.07
• LOG S: -4.24
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4