3-(4-tert-butylbenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase编号: 552928
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C1(C(=O)c2ccc(C(C)(C)C)cc2)CN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H27N3O/c1-20(2,3)17-8-6-15(7-9-17)19(24)16-5-4-12-23(13-16)14-18-21-10-11-22-18/h6-11,16H,4-5,12-14H2,1-3H3,(H,21,22)
• InChIKey: AYRPWESYQGABES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine
• 别名: (4-tert-butylphenyl)[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 12.618436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3128846
• LogD (pH = 7.4): 3.3193374
• Log P: 3.3976524
• 摩尔折射率: 97.5934 cm^3
• 极化性: 37.774345 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: 3.79
• LOG S: -3.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5