1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 362519
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(CC1)c1nccn1C)c([nH]2)C
• InChI: InChI=1S/C22H28N4O/c1-14-11-15(2)21-19(12-14)18(16(3)24-21)13-20(27)26-8-5-17(6-9-26)22-23-7-10-25(22)4/h7,10-12,17,24H,5-6,8-9,13H2,1-4H3
• InChIKey: NIKNQHQBIYURPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3786526
• LogD (pH = 7.4): 3.0419092
• Log P: 3.0745428
• 摩尔折射率: 109.3882 cm^3
• 极化性: 42.374283 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: 2.89
• LOG S: -4.33
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3