2,4-dimethyl-7-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 748132
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1cc2nc(cc(c2cc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H27N3OS/c1-15-13-16(2)22-20-14-17(3-4-19(15)20)21(25)24-7-5-18(6-8-24)23-9-11-26-12-10-23/h3-4,13-14,18H,5-12H2,1-2H3
• InChIKey: ZJQVTUHQTDEBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-7-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,4-dimethyl-7-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,4-dimethyl-7-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.508701
• LogD (pH = 7.4): 1.2550666
• Log P: 2.4616494
• 摩尔折射率: 109.295 cm^3
• 极化性: 43.030308 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2