2-methyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 527490
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C18H22N2OS/c1-13-10-16(15-7-3-4-8-17(15)19-13)18(21)20-9-5-6-14(11-20)12-22-2/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3
• InChIKey: VIGXNBCPUWEZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2-methyl-4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 2-methyl-4-({3-[(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): 3.0149472
• LogD (pH = 7.4): 3.0188093
• Log P: 3.0188587
• 摩尔折射率: 92.5657 cm^3
• 极化性: 36.791786 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: 2.35
• LOG S: -3.5
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3