3-(4-tert-butylbenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase编号: 554345
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c(c[nH]c1C)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C21H29N3O/c1-15-22-12-19(23-15)14-24-11-5-6-17(13-24)20(25)16-7-9-18(10-8-16)21(2,3)4/h7-10,12,17H,5-6,11,13-14H2,1-4H3,(H,22,23)
• InChIKey: VETDNEWSOGYLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8897469
• LogD (pH = 7.4): 3.2779777
• Log P: 3.5290227
• 摩尔折射率: 102.1849 cm^3
• 极化性: 39.5391 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: 4.06
• LOG S: -3.88
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5