8-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 608986
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12[nH]c3c(c2cccc1C(=O)N1CCC(c2n(ccn2)CC)CC1)CCCC3
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cccc2c1[nH]c1c2CCCC1
• InChI: InChI=1S/C23H28N4O/c1-2-26-15-12-24-22(26)16-10-13-27(14-11-16)23(28)19-8-5-7-18-17-6-3-4-9-20(17)25-21(18)19/h5,7-8,12,15-16,25H,2-4,6,9-11,13-14H2,1H3
• InChIKey: IBRUGXOQXZHSBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.788504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7586226
• LogD (pH = 7.4): 3.4103281
• Log P: 3.441129
• 摩尔折射率: 112.367 cm^3
• 极化性: 43.34789 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: 2.72
• LOG S: -4.27
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3