4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

• ChemBase编号: 412490
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1ccnc1C)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C21H24N4O3/c1-15-22-8-12-24(15)9-4-16-5-10-25(11-6-16)21(27)23-17-2-3-20-18(14-17)19(26)7-13-28-20/h2-3,7-8,12-14,16H,4-6,9-11H2,1H3,(H,23,27)
• InChIKey: DBRVBFXMIDSKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-N-(4-oxochromen-6-yl)piperidine-1-carboxamide
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.580917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8734536
• LogD (pH = 7.4): 1.6412894
• Log P: 1.8863665
• 摩尔折射率: 107.9304 cm^3
• 极化性: 40.052197 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.85
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4