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

• ChemBase编号: 362217
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(oc(n1)CN(C1CCN(C(=O)c2nccnc2)CC1)C)c1ccccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1cnccn1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-25(14-18-23-24-19(28-18)15-5-3-2-4-6-15)16-7-11-26(12-8-16)20(27)17-13-21-9-10-22-17/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3
• InChIKey: CXMMYYKASUYDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2416909
• LogD (pH = 7.4): -0.50695896
• Log P: 0.052399382
• 摩尔折射率: 115.6619 cm^3
• 极化性: 40.05508 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: -0.3
• LOG S: -3.01
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5