N-methyl-1-(pyrazine-2-carbonyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 424206
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(N1CCC(N(Cc2c(n3nccc3)cccc2)C)CC1)c1nccnc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1cnccn1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C21H24N6O/c1-25(16-17-5-2-3-6-20(17)27-12-4-9-24-27)18-7-13-26(14-8-18)21(28)19-15-22-10-11-23-19/h2-6,9-12,15,18H,7-8,13-14,16H2,1H3
• InChIKey: LGBOHSOTKDCPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(pyrazine-2-carbonyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: N-methyl-1-(pyrazine-2-carbonyl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: N-methyl-1-(pyrazin-2-ylcarbonyl)-N-[2-(1H-pyrazol-1-yl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3310559
• LogD (pH = 7.4): -1.060663
• Log P: 1.0588415
• 摩尔折射率: 108.6694 cm^3
• 极化性: 41.733402 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5