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

• ChemBase编号: 864354
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1onc(n1)COc1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c23-22(24,25)17-6-4-5-16(13-17)21(29)9-11-28(12-10-21)14-20-26-19(27-31-20)15-30-18-7-2-1-3-8-18/h1-8,13,29H,9-12,14-15H2
• InChIKey: ZBNQTNHFENAVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[3-(phenoxymethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6023738
• LogD (pH = 7.4): 3.5913253
• Log P: 3.6428146
• 摩尔折射率: 109.3305 cm^3
• 极化性: 40.688156 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.2
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6