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

• ChemBase编号: 411651
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1CN1CCC(N2CC(O)CCC2)CC1)c1ncccc1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H25N5O2/c24-15-4-3-9-23(12-15)14-6-10-22(11-7-14)13-17-20-18(21-25-17)16-5-1-2-8-19-16/h1-2,5,8,14-15,24H,3-4,6-7,9-13H2
• InChIKey: OFPHECIWQKFUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6397579
• LogD (pH = 7.4): -1.0363138
• Log P: 1.1786908
• 摩尔折射率: 106.3806 cm^3
• 极化性: 37.30366 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.55
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4