3-(4-chloro-2-methylbenzoyl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 504738
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)c(nc[nH]1)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H20ClN3O2/c1-11-8-14(19)5-6-15(11)17(23)13-4-3-7-22(9-13)18(24)16-12(2)20-10-21-16/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,20,21)
• InChIKey: YNSUTKQILSGPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 10.923011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1735346
• LogD (pH = 7.4): 2.3027527
• Log P: 2.3048627
• 摩尔折射率: 94.2446 cm^3
• 极化性: 35.378223 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.88
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3