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

• ChemBase编号: 520572
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H24ClN3OS/c1-13-11-17(16-12-14(20)3-4-18(16)21-13)19(24)22-15-5-7-23(8-6-15)9-10-25-2/h3-4,11-12,15H,5-10H2,1-2H3,(H,22,24)
• InChIKey: PCLDPUUDRWMVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoline-4-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}quinoline-4-carboxamide
• 别名: 6-chloro-2-methyl-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.029521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24824221
• LogD (pH = 7.4): 1.464807
• Log P: 2.7598069
• 摩尔折射率: 105.9277 cm^3
• 极化性: 41.99557 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: 3.04
• LOG S: -4.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5