1-phenyl-4-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)piperazin-2-one

• ChemBase编号: 618584
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1CC(=O)N(CC1)c1ccccc1)CCCC3
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C23H23N3O2/c27-21-15-25(13-14-26(21)16-7-2-1-3-8-16)23(28)19-11-6-10-18-17-9-4-5-12-20(17)24-22(18)19/h1-3,6-8,10-11,24H,4-5,9,12-15H2
• InChIKey: NEXTVQAQTZNWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(2,3,4,9-tetrahydro-1H-carbazole-8-carbonyl)piperazin-2-one
• IUPAC传统名: 1-phenyl-4-(6,7,8,9-tetrahydro-5H-carbazole-1-carbonyl)piperazin-2-one
• 别名: 1-phenyl-4-(2,3,4,9-tetrahydro-1H-carbazol-8-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.277939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1911745
• LogD (pH = 7.4): 3.1911743
• Log P: 3.1911745
• 摩尔折射率: 109.0388 cm^3
• 极化性: 42.28313 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 2.77
• LOG S: -4.29
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2