6-ethoxy-2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 685359
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H29N3OS/c1-2-25-20-5-6-21-17(15-20)3-4-18(22-21)16-23-9-7-19(8-10-23)24-11-13-26-14-12-24/h3-6,15,19H,2,7-14,16H2,1H3
• InChIKey: ROYNZLVQNXYTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-ethoxy-2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}quinoline
• 别名: 6-ethoxy-2-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]quinoline

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.207325
• LogD (pH = 7.4): 0.8801897
• Log P: 2.7408707
• 摩尔折射率: 110.0228 cm^3
• 极化性: 44.423107 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 3.17
• LOG S: -3.61
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4