6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 371497
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C2CN(C(=O)c3cc4c5c([nH]c4cc3)CCCC5)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C23H28N4O/c1-2-26-13-11-24-22(26)17-6-5-12-27(15-17)23(28)16-9-10-21-19(14-16)18-7-3-4-8-20(18)25-21/h9-11,13-14,17,25H,2-8,12,15H2,1H3
• InChIKey: HBDJXVAQTZRJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 6-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 16.826504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9282176
• LogD (pH = 7.4): 3.567985
• Log P: 3.5970364
• 摩尔折射率: 112.213 cm^3
• 极化性: 43.34355 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3