1-(4-{[4-methoxy-3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 372325
• 分子式: C27H32F3N3O4
• 平均质量: 519.5558896
• 单一同位素质量: 519.23449118
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccccc1C(F)(F)F)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C27H32F3N3O4/c1-19(34)32-15-13-31(14-16-32)18-20-7-8-24(36-2)25(17-20)37-21-9-11-33(12-10-21)26(35)22-5-3-4-6-23(22)27(28,29)30/h3-8,17,21H,9-16,18H2,1-2H3
• InChIKey: DFRQWLYINOFMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-methoxy-3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-methoxy-3-({1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-[4-methoxy-3-({1-[2-(trifluoromethyl)benzoyl]-4-piperidinyl}oxy)benzyl]piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.01
• 极化表面积: 62.32 Å^2

JChem

• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7320246
• LogD (pH = 7.4): 2.6200016
• Log P: 2.6590374
• 摩尔折射率: 134.2149 cm^3
• 极化性: 50.386814 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7