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

• ChemBase编号: 664590
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(onc1C)c1cnc(N2CCC(CC2)(c2cnccc2)O)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H19N5O2/c1-13-21-17(25-22-13)14-4-5-16(20-11-14)23-9-6-18(24,7-10-23)15-3-2-8-19-12-15/h2-5,8,11-12,24H,6-7,9-10H2,1H3
• InChIKey: VRTOZJLXFHUSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.785689
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4514539
• LogD (pH = 7.4): 1.5886515
• Log P: 1.5905725
• 摩尔折射率: 105.0549 cm^3
• 极化性: 35.517338 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.7
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3