[1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 489703
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCC(CC2)CO)cc1
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c21-17-4-1-14(2-5-17)11-18-23-20(27-24-18)16-3-6-19(22-12-16)25-9-7-15(13-26)8-10-25/h1-6,12,15,26H,7-11,13H2
• InChIKey: XZORRXPUWSCKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-yl]methanol
• 别名: (1-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.590207
• LogD (pH = 7.4): 3.673536
• Log P: 3.6747146
• 摩尔折射率: 112.4659 cm^3
• 极化性: 37.92812 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.8
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5