1-(pyrazine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 560427
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)13-3-1-2-12(10-13)16(25)4-8-23(9-5-16)15(24)14-11-21-6-7-22-14/h1-3,6-7,10-11,25H,4-5,8-9H2
• InChIKey: QEHZLHHMXDWERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(pyrazine-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(2-pyrazinylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0658934
• LogD (pH = 7.4): 1.0658935
• Log P: 1.0658937
• 摩尔折射率: 84.4442 cm^3
• 极化性: 31.239222 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.43
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3