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

• ChemBase编号: 856513
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C23H23N3O3/c1-29-18-6-3-5-17(14-18)24-10-12-25(13-11-24)23(28)20-15-26-9-8-16-4-2-7-19(21(16)26)22(20)27/h2-7,14-15H,8-13H2,1H3
• InChIKey: PDXFUPPWGSWFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(3-methoxyphenyl)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-(3-methoxyphenyl)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-methoxyphenyl)-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): 2.633638
• LogD (pH = 7.4): 2.6339679
• Log P: 2.633972
• 摩尔折射率: 113.2648 cm^3
• 极化性: 41.887184 Å^3
• 极化表面积: 53.09 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: 0.45
• LOG S: -4.6
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 2