2-methyl-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]quinoline

• ChemBase编号: 678874
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c12c(c3ncc(CN4CCOCC4)cc3)cccc1nc(cc2)C
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C20H21N3O/c1-15-5-7-18-17(3-2-4-20(18)22-15)19-8-6-16(13-21-19)14-23-9-11-24-12-10-23/h2-8,13H,9-12,14H2,1H3
• InChIKey: HGFZLEHARQXHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]quinoline
• IUPAC传统名: 2-methyl-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]quinoline
• 别名: 2-methyl-5-[5-(morpholin-4-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): 1.48454
• LogD (pH = 7.4): 2.7206542
• Log P: 2.8005702
• 摩尔折射率: 94.7953 cm^3
• 极化性: 39.579597 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.15
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3