2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 475101
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H20N4O2/c1-22-10-8-20-18(22)17(24)14-6-4-9-23(12-14)19(25)16-11-13-5-2-3-7-15(13)21-16/h2-3,5,7-8,10-11,14,21H,4,6,9,12H2,1H3
• InChIKey: QQGMBWDUHNHIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 2-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• 别名: [1-(1H-indol-2-ylcarbonyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 12.328997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7398183
• LogD (pH = 7.4): 1.7557966
• Log P: 1.7560095
• 摩尔折射率: 95.2675 cm^3
• 极化性: 36.921238 Å^3
• 极化表面积: 70.99 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.47
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3