6-methyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 547423
• 分子式: C20H27N3S
• 平均质量: 341.51348
• 单一同位素质量: 341.19256888
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1CN1CCC(CC1)N1CCSCC1)cccn2
• InChI: InChI=1S/C20H27N3S/c1-16-4-5-20-18(3-2-8-21-20)19(16)15-22-9-6-17(7-10-22)23-11-13-24-14-12-23/h2-5,8,17H,6-7,9-15H2,1H3
• InChIKey: NOXJORIMXASUHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-methyl-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• 别名: 6-methyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2080686
• LogD (pH = 7.4): 0.40669414
• Log P: 2.9736836
• 摩尔折射率: 104.3744 cm^3
• 极化性: 41.864765 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.25
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3