2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 406601
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: c1(nc(on1)CN1C(CCO)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: OCCC1CCCCN1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H27N3O5/c1-24-15-8-7-14(17(25-2)18(15)26-3)19-20-16(27-21-19)12-22-10-5-4-6-13(22)9-11-23/h7-8,13,23H,4-6,9-12H2,1-3H3
• InChIKey: BJWWQUQXBJENLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.924106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.20105992
• LogD (pH = 7.4): 1.4800153
• Log P: 1.8962239
• 摩尔折射率: 112.3144 cm^3
• 极化性: 39.454308 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.19
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 5