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

• ChemBase编号: 633913
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCC(c2ncc[nH]2)CC1)cccc3
• Canonical SMILES: O=C(C1CCCc2c1[nH]c1c2cccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C21H24N4O/c26-21(25-12-8-14(9-13-25)20-22-10-11-23-20)17-6-3-5-16-15-4-1-2-7-18(15)24-19(16)17/h1-2,4,7,10-11,14,17,24H,3,5-6,8-9,12-13H2,(H,22,23)
• InChIKey: ZLFCFIGEKLHUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 12.896065
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8134582
• LogD (pH = 7.4): 2.536467
• Log P: 2.5817142
• 摩尔折射率: 101.5514 cm^3
• 极化性: 40.037125 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2