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

• ChemBase编号: 548180
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-13-15-5-4-10-24(12-15)19-9-8-16(11-21-19)20-22-18(23-27-20)14-26-17-6-2-1-3-7-17/h1-3,6-9,11,15,25H,4-5,10,12-14H2
• InChIKey: FAOPSLRLKNVHCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1715114
• LogD (pH = 7.4): 3.2539196
• Log P: 3.2550836
• 摩尔折射率: 113.3909 cm^3
• 极化性: 39.014435 Å^3
• 极化表面积: 84.51 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: 2.37
• LOG S: -5.12
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6