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

• ChemBase编号: 432918
• 分子式: C25H25N3S
• 平均质量: 399.5511
• 单一同位素质量: 399.17691882
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(CC1)c1ccncc1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C25H25N3S/c1-18-4-2-5-21-16-22(25(27-24(18)21)23-6-3-15-29-23)17-28-13-9-20(10-14-28)19-7-11-26-12-8-19/h2-8,11-12,15-16,20H,9-10,13-14,17H2,1H3
• InChIKey: LORMRJUWOPHCFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.004967
• LogD (pH = 7.4): 3.6053927
• Log P: 5.449459
• 摩尔折射率: 119.846 cm^3
• 极化性: 48.91577 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.49
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4