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

• ChemBase编号: 846457
• 分子式: C19H18F3N5O2
• 平均质量: 405.3737296
• 单一同位素质量: 405.1412595
• SMILES: c1(nc(on1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)c1nccnc1
• Canonical SMILES: OC1(CCN(CC1)Cc1onc(n1)c1cnccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O2/c20-19(21,22)14-3-1-2-13(10-14)18(28)4-8-27(9-5-18)12-16-25-17(26-29-16)15-11-23-6-7-24-15/h1-3,6-7,10-11,28H,4-5,8-9,12H2
• InChIKey: GMZRPRJBQZASIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931648
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4210929
• LogD (pH = 7.4): 1.7761565
• Log P: 1.9175936
• 摩尔折射率: 109.4693 cm^3
• 极化性: 37.12242 Å^3
• 极化表面积: 88.17 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.24
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 4