1-{[2-hydroxy-5-(pyrazin-2-yl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 850298
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: C(c1cc(C2(CCN(Cc3cc(c4nccnc4)ccc3O)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: Oc1ccc(cc1CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)c1cnccn1
• InChI: InChI=1S/C23H22F3N3O2/c24-23(25,26)19-3-1-2-18(13-19)22(31)6-10-29(11-7-22)15-17-12-16(4-5-21(17)30)20-14-27-8-9-28-20/h1-5,8-9,12-14,30-31H,6-7,10-11,15H2
• InChIKey: LOGFTUSATXEZFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-hydroxy-5-(pyrazin-2-yl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{[2-hydroxy-5-(pyrazin-2-yl)phenyl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-5-(2-pyrazinyl)benzyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 7.7493753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.027563587
• LogD (pH = 7.4): 1.5109473
• Log P: 1.8774652
• 摩尔折射率: 111.2322 cm^3
• 极化性: 43.077797 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.31
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4