2-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 377525
• 分子式: C23H28F3N3O
• 平均质量: 419.4831296
• 单一同位素质量: 419.21844719
• SMILES: C(c1cc(N2CCN(C3CN(Cc4c(O)cccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O/c24-23(25,26)19-6-3-7-20(15-19)28-11-13-29(14-12-28)21-8-4-10-27(17-21)16-18-5-1-2-9-22(18)30/h1-3,5-7,9,15,21,30H,4,8,10-14,16-17H2
• InChIKey: HZYOGXOCMPDDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.324999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2131039
• LogD (pH = 7.4): 2.6649146
• Log P: 3.517061
• 摩尔折射率: 114.3342 cm^3
• 极化性: 42.616756 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 4.38
• LOG S: -4.56
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4