2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 520323
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: n1c(cc(c2c1cccc2)O)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(O)c2c(n1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C26H33N3O2/c1-28-14-11-21(12-15-28)18-29(16-13-20-7-9-23(31-2)10-8-20)19-22-17-26(30)24-5-3-4-6-25(24)27-22/h3-10,17,21H,11-16,18-19H2,1-2H3,(H,27,30)
• InChIKey: BFQRAVNRMZEZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 2-({[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 2-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amino}methyl)-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.121397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7985494
• LogD (pH = 7.4): 1.4002451
• Log P: 3.8238158
• 摩尔折射率: 126.0806 cm^3
• 极化性: 50.384285 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.22
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7