8-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline

• ChemBase编号: 657609
• 分子式: C23H25N5S
• 平均质量: 403.5431
• 单一同位素质量: 403.18306683
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(c2n(cnn2)C)CC1)c1sccc1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C23H25N5S/c1-16-5-3-6-18-13-19(22(25-21(16)18)20-7-4-12-29-20)14-28-10-8-17(9-11-28)23-26-24-15-27(23)2/h3-7,12-13,15,17H,8-11,14H2,1-2H3
• InChIKey: OVRCTQAKQHRAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 8-methyl-3-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• 别名: 8-methyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-2-(2-thienyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7305591
• LogD (pH = 7.4): 2.322967
• Log P: 3.9334636
• 摩尔折射率: 119.5219 cm^3
• 极化性: 47.426712 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.02
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4