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

• ChemBase编号: 419463
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: c1(nc(on1)CN1CCC(C(c2ncccc2)O)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C23H28N4O5/c1-29-18-8-7-16(21(30-2)22(18)31-3)23-25-19(32-26-23)14-27-12-9-15(10-13-27)20(28)17-6-4-5-11-24-17/h4-8,11,15,20,28H,9-10,12-14H2,1-3H3
• InChIKey: DSJLPKBVXXKUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.70384
• LogD (pH = 7.4): 2.1057558
• Log P: 2.2546215
• 摩尔折射率: 129.5656 cm^3
• 极化性: 46.295006 Å^3
• 极化表面积: 102.97 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: 9
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.28
• 极化表面积: 102.97 Å^2
• 可自由旋转的化学键: 5