3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 775944
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-7-3-4-9-19(16)23-20(26)15-21(27)25-12-6-5-8-18(25)10-13-24-14-11-22-17(24)2/h3-4,7,9,11,14,18H,5-6,8,10,12-13,15H2,1-2H3,(H,23,26)
• InChIKey: JBGVXXGLOGYDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.130576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2442302
• LogD (pH = 7.4): 2.012155
• Log P: 2.2571
• 摩尔折射率: 106.9807 cm^3
• 极化性: 40.358723 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.55
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6