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

• ChemBase编号: 522898
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O/c1-22-11-9-21-20(22)15-6-5-10-24(14-15)19(25)12-16-13-23(2)18-8-4-3-7-17(16)18/h3-4,7-9,11,13,15H,5-6,10,12,14H2,1-2H3
• InChIKey: DGYPQHIZDPMNKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.545338
• LogD (pH = 7.4): 2.1969373
• Log P: 2.2277222
• 摩尔折射率: 98.8988 cm^3
• 极化性: 38.841873 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 1.95
• LOG S: -3.32
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3