1-(pyrazin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 518088
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: C(c1cc(C2(CCN(c3nccnc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)c1cnccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)13-3-1-2-12(10-13)15(23)4-8-22(9-5-15)14-11-20-6-7-21-14/h1-3,6-7,10-11,23H,4-5,8-9H2
• InChIKey: RWEVIOOBCZSCOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0844393
• LogD (pH = 7.4): 2.0845506
• Log P: 2.0845523
• 摩尔折射率: 80.6865 cm^3
• 极化性: 29.45829 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.47
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3