1-(7-methyl-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidin-4-ol

• ChemBase编号: 462959
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(nc2c(cc1CNCCc1ccccc1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(C)ccc2cc1CNCCc1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-18-7-8-20-16-21(17-25-12-9-19-5-3-2-4-6-19)24(26-23(20)15-18)27-13-10-22(28)11-14-27/h2-8,15-16,22,25,28H,9-14,17H2,1H3
• InChIKey: SFLLNADRQVEXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methyl-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(7-methyl-3-{[(2-phenylethyl)amino]methyl}quinolin-2-yl)piperidin-4-ol
• 别名: 1-(7-methyl-3-{[(2-phenylethyl)amino]methyl}-2-quinolinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.070028
• LogD (pH = 7.4): 2.3316052
• Log P: 4.236366
• 摩尔折射率: 116.1025 cm^3
• 极化性: 45.583492 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 4.21
• LOG S: -5.36
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6