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

• ChemBase编号: 785581
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C21H29ClN4O/c1-3-20-23-15(2)19(24-20)14-26-12-10-16(11-13-26)8-9-21(27)25-18-7-5-4-6-17(18)22/h4-7,16H,3,8-14H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: UJHJSHHWBXHPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1329549
• LogD (pH = 7.4): 2.2924669
• Log P: 3.4157717
• 摩尔折射率: 111.7322 cm^3
• 极化性: 42.54967 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: 3.12
• LOG S: -5.29
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6