6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 382052
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H24N4O/c1-15-21-10-13-23(15)12-8-18-4-2-3-11-24(18)20(25)17-6-5-16-7-9-22-19(16)14-17/h5-7,9-10,13-14,18,22H,2-4,8,11-12H2,1H3
• InChIKey: DURQZZCWEDYWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.053817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3572147
• LogD (pH = 7.4): 2.1251404
• Log P: 2.3700848
• 摩尔折射率: 99.0751 cm^3
• 极化性: 38.712296 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.74
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4