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

• ChemBase编号: 363423
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(noc1C1CC1)N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1noc(n1)C1CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c20-19(21,22)15-4-2-1-3-14(15)11-18(12-26)7-9-25(10-8-18)17-23-16(27-24-17)13-5-6-13/h1-4,13,26H,5-12H2
• InChIKey: KLJNHDSDKJCZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[2-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.094894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9538436
• LogD (pH = 7.4): 3.9538448
• Log P: 3.9538448
• 摩尔折射率: 96.4987 cm^3
• 极化性: 34.75079 Å^3

Provided by Chembridge

• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.54