1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 389655
• 分子式: C33H34F3N3O2
• 平均质量: 561.6371696
• 单一同位素质量: 561.260312
• SMILES: N1(C(=O)Cc2cc(C(F)(F)F)ccc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C33H34F3N3O2/c1-38(21-26-12-13-31-28(16-26)9-4-14-37-31)20-25-7-3-11-30(18-25)41-23-27-8-5-15-39(22-27)32(40)19-24-6-2-10-29(17-24)33(34,35)36/h2-4,6-7,9-14,16-18,27H,5,8,15,19-23H2,1H3
• InChIKey: TUORCACQSBWQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: N-methyl-1-(6-quinolinyl)-N-{3-[(1-{[3-(trifluoromethyl)phenyl]acetyl}-3-piperidinyl)methoxy]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1867325
• LogD (pH = 7.4): 4.9427285
• Log P: 6.1071453
• 摩尔折射率: 154.7349 cm^3
• 极化性: 59.947388 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.08
• LOG S: -7.36
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9