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

• ChemBase编号: 619343
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1c(noc1CN1CCC(C(c2cnccc2)O)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C22H24N4O4/c1-29-22(28)17-6-4-16(5-7-17)21-24-19(30-25-21)14-26-11-8-15(9-12-26)20(27)18-3-2-10-23-13-18/h2-7,10,13,15,20,27H,8-9,11-12,14H2,1H3
• InChIKey: YPDRAAOIGWHZIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96274453
• LogD (pH = 7.4): 2.440972
• Log P: 2.6252315
• 摩尔折射率: 122.6484 cm^3
• 极化性: 43.145092 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.62
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 6