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

• ChemBase编号: 537764
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C23H23N3O2/c1-16-5-7-18(8-6-16)24-11-13-25(14-12-24)23(28)20-15-26-10-9-17-3-2-4-19(21(17)26)22(20)27/h2-8,15H,9-14H2,1H3
• InChIKey: VFVIDXFGWBIZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(4-methylphenyl)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-(4-methylphenyl)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-(4-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2954361
• LogD (pH = 7.4): 3.3049421
• Log P: 3.3050647
• 摩尔折射率: 111.8428 cm^3
• 极化性: 41.130753 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 0.92
• LOG S: -5.41
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2