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

• ChemBase编号: 545845
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN1CCC(C(c2ncccc2)O)CC1)c1ncccc1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N5O2/c25-18(15-5-1-3-9-20-15)14-7-11-24(12-8-14)13-17-22-19(23-26-17)16-6-2-4-10-21-16/h1-6,9-10,14,18,25H,7-8,11-13H2
• InChIKey: NQSMYLDULAPHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5520525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.437126
• LogD (pH = 7.4): 1.8448508
• Log P: 1.99622
• 摩尔折射率: 107.6471 cm^3
• 极化性: 37.82968 Å^3
• 极化表面积: 88.17 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: 0.11
• LOG S: -2.82
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5