8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline

• ChemBase编号: 819620
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c12c(nc(cc2)C)c(ccc1c1ncc(CN2CCCC2)cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C21H23N3O/c1-15-5-7-18-17(8-10-20(25-2)21(18)23-15)19-9-6-16(13-22-19)14-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3
• InChIKey: QTUOJHOHEJYTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline
• 别名: 8-methoxy-2-methyl-5-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.040915594
• LogD (pH = 7.4): 1.61402
• Log P: 3.267197
• 摩尔折射率: 99.725 cm^3
• 极化性: 41.413887 Å^3
• 极化表面积: 38.25 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: 3.93
• LOG S: -3.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4