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

• ChemBase编号: 502838
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1CN1C(CCc2cc(O)ccc2)CCCC1)c1ncccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c26-18-8-5-6-16(14-18)10-11-17-7-2-4-13-25(17)15-20-23-21(24-27-20)19-9-1-3-12-22-19/h1,3,5-6,8-9,12,14,17,26H,2,4,7,10-11,13,15H2
• InChIKey: DQGHERYSIPJBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.107362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7779937
• LogD (pH = 7.4): 3.5660703
• Log P: 4.305872
• 摩尔折射率: 115.1877 cm^3
• 极化性: 40.480698 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.82
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6