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

• ChemBase编号: 327001
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(oc(nn1)C)N1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)c1nnc(o1)C
• InChI: InChI=1S/C19H22N4O4/c1-13-20-21-18(26-13)23-8-6-19(24,7-9-23)12-16-11-17(22-27-16)14-4-3-5-15(10-14)25-2/h3-5,10-11,24H,6-9,12H2,1-2H3
• InChIKey: CTEHJPRATQBZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.291632
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0562527
• LogD (pH = 7.4): 1.0562562
• Log P: 1.0562563
• 摩尔折射率: 100.965 cm^3
• 极化性: 38.27409 Å^3
• 极化表面积: 97.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.89
• 极化表面积: 97.65 Å^2
• 可自由旋转的化学键: 5