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

• ChemBase编号: 465847
• 分子式: C22H34F3N3O
• 平均质量: 413.5200696
• 单一同位素质量: 413.26539738
• SMILES: N1(C(CN(CC1)Cc1ccc(C(F)(F)F)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H34F3N3O/c1-17(2)27-10-7-20(8-11-27)28-13-12-26(16-21(28)9-14-29)15-18-3-5-19(6-4-18)22(23,24)25/h3-6,17,20-21,29H,7-16H2,1-2H3
• InChIKey: YBIWAEZTFIKQNX-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-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[4-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.870547
• LogD (pH = 7.4): 0.12074435
• Log P: 2.8694246
• 摩尔折射率: 112.0709 cm^3
• 极化性: 42.63131 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -2.25
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5