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

• ChemBase编号: 406438
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cn2CCc3c2c(c1=O)ccc3
• InChI: InChI=1S/C22H20FN3O2/c23-16-4-6-17(7-5-16)24-10-12-25(13-11-24)22(28)19-14-26-9-8-15-2-1-3-18(20(15)26)21(19)27/h1-7,14H,8-13H2
• InChIKey: KFMZFLBVRDHMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-[4-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)-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): 2.9334083
• LogD (pH = 7.4): 2.9343333
• Log P: 2.9343452
• 摩尔折射率: 107.018 cm^3
• 极化性: 39.038284 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: 0.74
• LOG S: -6.01
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2