3-(4-chloro-2-methylbenzoyl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 678835
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1([nH]c(nc1C)CC)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C20H26ClN3O/c1-4-19-22-14(3)18(23-19)12-24-9-5-6-15(11-24)20(25)17-8-7-16(21)10-13(17)2/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,22,23)
• InChIKey: UKEKGBJJWZBXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3358123
• LogD (pH = 7.4): 3.364787
• Log P: 3.7718678
• 摩尔折射率: 102.9831 cm^3
• 极化性: 39.47564 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.64
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4