5-{[3-(3-methoxypropyl)piperidin-1-yl]methyl}-6-methylquinoline

• ChemBase编号: 517827
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: c1(c2c(nccc2)ccc1C)CN1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H28N2O/c1-16-9-10-20-18(8-3-11-21-20)19(16)15-22-12-4-6-17(14-22)7-5-13-23-2/h3,8-11,17H,4-7,12-15H2,1-2H3
• InChIKey: ZDWPTPOWAKFKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methoxypropyl)piperidin-1-yl]methyl}-6-methylquinoline
• IUPAC传统名: 5-{[3-(3-methoxypropyl)piperidin-1-yl]methyl}-6-methylquinoline
• 别名: 5-{[3-(3-methoxypropyl)-1-piperidinyl]methyl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43774155
• LogD (pH = 7.4): 1.3695875
• Log P: 3.8966427
• 摩尔折射率: 96.0587 cm^3
• 极化性: 38.68972 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.26
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6