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

• ChemBase编号: 649496
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1CC(c2ncc[nH]2)CCC1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cn1cc(c2c1cccc2)C(=O)C1CC1
• InChI: InChI=1S/C22H24N4O2/c27-20(25-11-3-4-16(12-25)22-23-9-10-24-22)14-26-13-18(21(28)15-7-8-15)17-5-1-2-6-19(17)26/h1-2,5-6,9-10,13,15-16H,3-4,7-8,11-12,14H2,(H,23,24)
• InChIKey: KVQABCJEWIPWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: cyclopropyl(1-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1H-indol-3-yl)methanone

理论计算性质

JChem

• Acid pKa: 12.868141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4257036
• LogD (pH = 7.4): 2.1389983
• Log P: 2.1817248
• 摩尔折射率: 106.5811 cm^3
• 极化性: 42.005444 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5