4-[2-(piperidine-1-carbonyl)phenoxy]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 318055
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc(C(F)(F)F)ccc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1cccc(c1)C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C25H29F3N2O2/c26-25(27,28)20-8-6-7-19(17-20)18-29-15-11-21(12-16-29)32-23-10-3-2-9-22(23)24(31)30-13-4-1-5-14-30/h2-3,6-10,17,21H,1,4-5,11-16,18H2
• InChIKey: WVKBNOHXTQRPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 4-[2-(1-piperidinylcarbonyl)phenoxy]-1-[3-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7559984
• LogD (pH = 7.4): 4.3210187
• Log P: 4.593061
• 摩尔折射率: 119.5724 cm^3
• 极化性: 44.72392 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.75
• LOG S: -5.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5