1-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 447414
• 分子式: C24H37F3N4
• 平均质量: 438.5725896
• 单一同位素质量: 438.29703186
• SMILES: C(c1cc(N2CCN(C3CN(C4CCN(CC4)C(C)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H37F3N4/c1-19(2)28-11-8-21(9-12-28)31-10-4-7-23(18-31)30-15-13-29(14-16-30)22-6-3-5-20(17-22)24(25,26)27/h3,5-6,17,19,21,23H,4,7-16,18H2,1-2H3
• InChIKey: WHNYRJMWXVIQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(propan-2-yl)piperidin-4-yl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1-isopropylpiperidin-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1'-isopropyl-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0363662
• LogD (pH = 7.4): 0.7162375
• Log P: 4.090656
• 摩尔折射率: 122.3592 cm^3
• 极化性: 46.088394 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.5
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3