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

• ChemBase编号: 655327
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCC(Cn2cncc2)CC1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C24H26N4S/c1-18-4-2-5-20-14-21(24(26-23(18)20)22-6-3-13-29-22)16-27-10-7-19(8-11-27)15-28-12-9-25-17-28/h2-6,9,12-14,17,19H,7-8,10-11,15-16H2,1H3
• InChIKey: GKCVHSTVAQKKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 3-{[4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline
• 别名: 3-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-8-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): 1.0077825
• LogD (pH = 7.4): 2.8685505
• Log P: 4.7716317
• 摩尔折射率: 119.4078 cm^3
• 极化性: 48.423725 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.59
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5