1-(2,5-dimethylbenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 484030
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C20H27N3O/c1-14(2)23-12-9-21-19(23)17-7-10-22(11-8-17)20(24)18-13-15(3)5-6-16(18)4/h5-6,9,12-14,17H,7-8,10-11H2,1-4H3
• InChIKey: NAGVEILVJQJJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylbenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylbenzoyl)-4-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-(2,5-dimethylbenzoyl)-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9005048
• LogD (pH = 7.4): 3.5403717
• Log P: 3.569437
• 摩尔折射率: 98.268 cm^3
• 极化性: 37.020397 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.61
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3