2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 636367
• 分子式: C22H34F3N3O2
• 平均质量: 429.5194696
• 单一同位素质量: 429.260312
• SMILES: N1(C(CN(CC1)Cc1ccc(OC(F)(F)F)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C22H34F3N3O2/c1-17(2)27-10-7-19(8-11-27)28-13-12-26(16-20(28)9-14-29)15-18-3-5-21(6-4-18)30-22(23,24)25/h3-6,17,19-20,29H,7-16H2,1-2H3
• InChIKey: QWSRIFXBPOWUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[4-(trifluoromethoxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1979697
• LogD (pH = 7.4): 0.7656618
• Log P: 3.4226878
• 摩尔折射率: 109.1675 cm^3
• 极化性: 43.36269 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -1.93
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6