8-chloro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoline-2-carboxamide

• ChemBase编号: 770059
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: n1c(C(=O)NC2CCN(CC2)CCSC)ccc2c1c(Cl)ccc2
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H22ClN3OS/c1-24-12-11-22-9-7-14(8-10-22)20-18(23)16-6-5-13-3-2-4-15(19)17(13)21-16/h2-6,14H,7-12H2,1H3,(H,20,23)
• InChIKey: AFDDJNYMPWFXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoline-2-carboxamide
• IUPAC传统名: 8-chloro-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoline-2-carboxamide
• 别名: 8-chloro-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}quinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.02591135
• LogD (pH = 7.4): 1.7456582
• Log P: 3.014287
• 摩尔折射率: 100.9642 cm^3
• 极化性: 40.26053 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5