6-chloro-2-methyl-4-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 445138
• 分子式: C18H21ClN2OS
• 平均质量: 348.89014
• 单一同位素质量: 348.10631198
• SMILES: c1(C(=O)N2CCC(CC2)CSC)c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cc(C)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H21ClN2OS/c1-12-9-16(15-10-14(19)3-4-17(15)20-12)18(22)21-7-5-13(6-8-21)11-23-2/h3-4,9-10,13H,5-8,11H2,1-2H3
• InChIKey: XKEJVMSBPYPRFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.580864
• LogD (pH = 7.4): 3.5813406
• Log P: 3.5813468
• 摩尔折射率: 97.4693 cm^3
• 极化性: 38.626083 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.33
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3