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

• ChemBase编号: 425762
• 分子式: C22H21F3N4O
• 平均质量: 414.4235496
• 单一同位素质量: 414.16674597
• SMILES: C(c1cc(N2CCN(Cc3cc(c4nccnc4)ccc3O)CC2)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)c1cnccn1
• InChI: InChI=1S/C22H21F3N4O/c23-22(24,25)18-2-1-3-19(13-18)29-10-8-28(9-11-29)15-17-12-16(4-5-21(17)30)20-14-26-6-7-27-20/h1-7,12-14,30H,8-11,15H2
• InChIKey: JXACFOQHHGJNTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6719794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1084208
• LogD (pH = 7.4): 2.7441652
• Log P: 3.0004308
• 摩尔折射率: 109.5543 cm^3
• 极化性: 41.753193 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.08
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4