3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 650816
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)CCC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-20-22-16(2)19(24-20)15-25-13-11-17(12-14-25)9-10-21(26)23-18-7-5-4-6-8-18/h4-8,17H,3,9-15H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: CQXDZDLPVZVXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.01351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.47109
• LogD (pH = 7.4): 1.6884236
• Log P: 2.811727
• 摩尔折射率: 106.9274 cm^3
• 极化性: 40.679268 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6