1-[4-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 512010
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCN(C(=O)C)CC1)cccc3
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H23N3O2/c1-13(23)21-9-11-22(12-10-21)19(24)16-7-4-6-15-14-5-2-3-8-17(14)20-18(15)16/h2-3,5,8,16,20H,4,6-7,9-12H2,1H3
• InChIKey: PVJBPFHKVZBYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[(4-acetyl-1-piperazinyl)carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.66606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.381431
• LogD (pH = 7.4): 1.3814311
• Log P: 1.3814311
• 摩尔折射率: 92.681 cm^3
• 极化性: 36.666157 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.92
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1