methyl[2-(pyridin-2-yl)ethyl]{[3-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 516523
• 分子式: C28H30F3N3O2
• 平均质量: 497.5519096
• 单一同位素质量: 497.22901188
• SMILES: C(=O)(N1CCC(Oc2cc(CN(CCc3ncccc3)C)ccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C28H30F3N3O2/c1-33(16-12-24-6-2-3-15-32-24)20-21-5-4-7-26(19-21)36-25-13-17-34(18-14-25)27(35)22-8-10-23(11-9-22)28(29,30)31/h2-11,15,19,25H,12-14,16-18,20H2,1H3
• InChIKey: JCJQSWUBEGHGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyridin-2-yl)ethyl]{[3-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(pyridin-2-yl)ethyl]{[3-({1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: N-methyl-2-(2-pyridinyl)-N-[3-({1-[4-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4695139
• LogD (pH = 7.4): 3.1494145
• Log P: 4.56798
• 摩尔折射率: 134.0633 cm^3
• 极化性: 50.36702 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -6.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8