1-(4-methoxy-2-methylbenzoyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 657651
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2c(cc(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)23-12-9-21-19(23)16-7-10-22(11-8-16)20(24)18-6-5-17(25-4)13-15(18)3/h5-6,9,12-14,16H,7-8,10-11H2,1-4H3
• InChIKey: KRTWXXPNRSVAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2294123
• LogD (pH = 7.4): 2.869279
• Log P: 2.8983443
• 摩尔折射率: 99.69 cm^3
• 极化性: 37.771137 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4