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

• ChemBase编号: 840051
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1c(noc1CN(C1CCN(C(=O)c2nccnc2)CC1)C)c1ccncc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1cnccn1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H21N7O2/c1-25(13-17-23-18(24-28-17)14-2-6-20-7-3-14)15-4-10-26(11-5-15)19(27)16-12-21-8-9-22-16/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3
• InChIKey: UJUFCWKVPAVEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1910107
• LogD (pH = 7.4): -0.47543198
• Log P: 0.010024082
• 摩尔折射率: 113.505 cm^3
• 极化性: 39.178463 Å^3
• 极化表面积: 101.14 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: 8
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.4
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5