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

• ChemBase编号: 775117
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C21H29N3O/c1-16-22-11-13-23(16)14-17-6-5-12-24(15-17)20(25)18-7-9-19(10-8-18)21(2,3)4/h7-11,13,17H,5-6,12,14-15H2,1-4H3
• InChIKey: ACPKHTJNIGSXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3439875
• LogD (pH = 7.4): 3.1124387
• Log P: 3.3566053
• 摩尔折射率: 102.1281 cm^3
• 极化性: 38.94317 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.81
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4