1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 385709
• 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(CC2)Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C32H32F3N3O2/c1-37(22-25-9-12-30-26(18-25)5-3-15-36-30)21-23-7-10-28(11-8-23)40-29-13-16-38(17-14-29)31(39)20-24-4-2-6-27(19-24)32(33,34)35/h2-12,15,18-19,29H,13-14,16-17,20-22H2,1H3
• InChIKey: JCUSVCKJHRLVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: N-methyl-1-(6-quinolinyl)-N-{4-[(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): 2.6132588
• LogD (pH = 7.4): 4.3482876
• Log P: 5.6049876
• 摩尔折射率: 150.0157 cm^3
• 极化性: 58.107788 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: -6.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8