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

• ChemBase编号: 608032
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CCC(=O)Nc1ccc(c(c1)Cl)OC)C
• InChI: InChI=1S/C22H31ClN4O2/c1-4-21-24-15(2)19(26-21)14-27-11-5-6-16(13-27)7-10-22(28)25-17-8-9-20(29-3)18(23)12-17/h8-9,12,16H,4-7,10-11,13-14H2,1-3H3,(H,24,26)(H,25,28)
• InChIKey: DBBOLMICLOLCQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2158005
• LogD (pH = 7.4): 2.4006746
• Log P: 3.3360543
• 摩尔折射率: 118.1184 cm^3
• 极化性: 45.082844 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.31
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6