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

• ChemBase编号: 368392
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: c1(nc(on1)CN1CCC(CC1)C(O)CC)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: CCC(C1CCN(CC1)Cc1onc(n1)c1ccc(c(c1OC)OC)OC)O
• InChI: InChI=1S/C20H29N3O5/c1-5-15(24)13-8-10-23(11-9-13)12-17-21-20(22-28-17)14-6-7-16(25-2)19(27-4)18(14)26-3/h6-7,13,15,24H,5,8-12H2,1-4H3
• InChIKey: BVAPORCNPDHGCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955761
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.63246346
• LogD (pH = 7.4): 2.1215107
• Log P: 2.332429
• 摩尔折射率: 116.8296 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.92
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 4