10-[4-(pyridin-3-yl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

• ChemBase编号: 547371
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-20-17-5-1-3-15-6-8-25(19(15)17)14-18(20)21(27)24-11-9-23(10-12-24)16-4-2-7-22-13-16/h1-5,7,13-14H,6,8-12H2
• InChIKey: VAUVKPGAAPDQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(pyridin-3-yl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• IUPAC传统名: 10-[4-(pyridin-3-yl)piperazine-1-carbonyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraen-9-one
• 别名: 5-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinolin-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2861954
• LogD (pH = 7.4): 1.5682536
• Log P: 1.5739708
• 摩尔折射率: 104.6447 cm^3
• 极化性: 38.471718 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.53
• LOG S: -3.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2