6-methyl-5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 473380
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2c3c(nccc3)ccc2C)C(CN2CCOCC2)CCCC1
• Canonical SMILES: Cc1ccc2c(c1CN1CCCCC1CN1CCOCC1)cccn2
• InChI: InChI=1S/C21H29N3O/c1-17-7-8-21-19(6-4-9-22-21)20(17)16-24-10-3-2-5-18(24)15-23-11-13-25-14-12-23/h4,6-9,18H,2-3,5,10-16H2,1H3
• InChIKey: HXIFJHVNVSZCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-methyl-5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinoline
• 别名: 6-methyl-5-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19093919
• LogD (pH = 7.4): 0.8854466
• Log P: 3.295996
• 摩尔折射率: 102.469 cm^3
• 极化性: 41.312195 Å^3
• 极化表面积: 28.6 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: 2.48
• LOG S: -2.79
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4