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

• ChemBase编号: 742872
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: c1(nc(on1)CN1C(CCCO)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: OCCCC1CCCCN1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C20H29N3O5/c1-25-16-10-9-15(18(26-2)19(16)27-3)20-21-17(28-22-20)13-23-11-5-4-7-14(23)8-6-12-24/h9-10,14,24H,4-8,11-13H2,1-3H3
• InChIKey: VJQFWGOGRDPCFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.11218946
• LogD (pH = 7.4): 1.8437787
• Log P: 2.3717675
• 摩尔折射率: 116.959 cm^3
• 极化性: 41.28991 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 6