2-(1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 493730
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)C2CN(C(=O)Cc3c[nH]c4c3cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-23-10-8-21-20(23)19(26)14-5-4-9-24(13-14)18(25)11-15-12-22-17-7-3-2-6-16(15)17/h2-3,6-8,10,12,14,22H,4-5,9,11,13H2,1H3
• InChIKey: VVHNIPZQBLRQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: [1-(1H-indol-3-ylacetyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.537918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7999827
• LogD (pH = 7.4): 1.8159653
• Log P: 1.8161737
• 摩尔折射率: 99.4414 cm^3
• 极化性: 38.971592 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.9
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4