4-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 490121
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: O=c1cc(CN2CCN(CC2)c2ccncc2)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C22H24N4O/c27-21-15-18(20-5-1-3-17-4-2-10-26(21)22(17)20)16-24-11-13-25(14-12-24)19-6-8-23-9-7-19/h1,3,5-9,15H,2,4,10-14,16H2
• InChIKey: MQTRDGRCQDOUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73771644
• LogD (pH = 7.4): 1.0266652
• Log P: 2.193603
• 摩尔折射率: 108.4809 cm^3
• 极化性: 40.785656 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.57
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3