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

• ChemBase编号: 335045
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: c1(nc(on1)CN1CC(CCC1)CCCO)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: OCCCC1CCCN(C1)Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C20H29N3O5/c1-25-16-9-8-15(18(26-2)19(16)27-3)20-21-17(28-22-20)13-23-10-4-6-14(12-23)7-5-11-24/h8-9,14,24H,4-7,10-13H2,1-3H3
• InChIKey: SBJHCNOWHSITOT-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-3-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)propan-1-ol
• 别名: 3-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.011919267
• LogD (pH = 7.4): 1.7251896
• Log P: 2.269204
• 摩尔折射率: 117.0888 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: -2.89
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 6