N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyridine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 394145
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(noc1CN(C1CCN(C(=O)c2ncccc2)CC1)C)c1ncccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccccn1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-25(14-18-23-19(24-28-18)16-6-2-4-10-21-16)15-8-12-26(13-9-15)20(27)17-7-3-5-11-22-17/h2-7,10-11,15H,8-9,12-14H2,1H3
• InChIKey: KTILKFRCZHQSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyridine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(pyridine-2-carbonyl)piperidin-4-amine
• 别名: N-methyl-1-(pyridin-2-ylcarbonyl)-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5574656
• LogD (pH = 7.4): 1.1539308
• Log P: 1.6309043
• 摩尔折射率: 115.2899 cm^3
• 极化性: 40.061123 Å^3
• 极化表面积: 88.25 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: 0
• Log P: 0.6
• LOG S: -2.47
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5