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

• ChemBase编号: 682068
• 分子式: C24H26F3N3O
• 平均质量: 429.4779496
• 单一同位素质量: 429.20279713
• SMILES: c1(nc2c(cc1CNCc1cc(C(F)(F)F)ccc1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(C)ccc2cc1CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O/c1-16-5-6-18-13-19(15-28-14-17-3-2-4-20(12-17)24(25,26)27)23(29-22(18)11-16)30-9-7-21(31)8-10-30/h2-6,11-13,21,28,31H,7-10,14-15H2,1H3
• InChIKey: QPGVJPULDRUHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0598297
• LogD (pH = 7.4): 3.7840998
• Log P: 4.8255534
• 摩尔折射率: 117.3212 cm^3
• 极化性: 44.63688 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: 4.15
• LOG S: -6.1
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5