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

• ChemBase编号: 415764
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1CN1CCC(N2CC(O)CCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C20H28N4O3/c1-26-18-6-4-15(5-7-18)20-21-19(27-22-20)14-23-11-8-16(9-12-23)24-10-2-3-17(25)13-24/h4-7,16-17,25H,2-3,8-14H2,1H3
• InChIKey: NDOGYKMIODQWTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.82

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.885999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0197854
• LogD (pH = 7.4): -0.39106128
• Log P: 1.8292607
• 摩尔折射率: 115.3727 cm^3
• 极化性: 40.702034 Å^3
• 极化表面积: 74.86 Å^2