1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 830797
• 分子式: C32H32F3N3O2
• 平均质量: 547.6105896
• 单一同位素质量: 547.24466194
• SMILES: C(c1cc(CC(=O)N2CCC(Oc3cc(CN(Cc4c5c(nccc5)ccc4)C)ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H32F3N3O2/c1-37(22-25-8-4-12-30-29(25)11-5-15-36-30)21-24-7-3-10-28(19-24)40-27-13-16-38(17-14-27)31(39)20-23-6-2-9-26(18-23)32(33,34)35/h2-12,15,18-19,27H,13-14,16-17,20-22H2,1H3
• InChIKey: SJKLDFNSKIDNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[methyl(quinolin-5-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: N-methyl-1-(5-quinolinyl)-N-{3-[(1-{[3-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)oxy]benzyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4549453
• LogD (pH = 7.4): 4.092651
• Log P: 5.6049876
• 摩尔折射率: 150.0157 cm^3
• 极化性: 58.108532 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -6.65
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8