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

• ChemBase编号: 625252
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1c(noc1CN1C(CCc2ncccc2)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C23H26N4O3/c1-29-23(28)18-10-8-17(9-11-18)22-25-21(30-26-22)16-27-15-5-3-7-20(27)13-12-19-6-2-4-14-24-19/h2,4,6,8-11,14,20H,3,5,7,12-13,15-16H2,1H3
• InChIKey: SEXCPDLIPHGOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7853339
• LogD (pH = 7.4): 3.5876954
• Log P: 4.2750993
• 摩尔折射率: 125.1803 cm^3
• 极化性: 44.28434 Å^3
• 极化表面积: 81.35 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: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.03
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7