2-(2,4-dimethoxyphenyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 583129
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)Cc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)24-12-9-22-21(24)16-7-10-23(11-8-16)20(25)13-17-5-6-18(26-3)14-19(17)27-4/h5-6,9,12,14-16H,7-8,10-11,13H2,1-4H3
• InChIKey: SKDZBPQBEVDHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,4-dimethoxyphenyl)-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethoxyphenyl)acetyl]-4-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5384852
• LogD (pH = 7.4): 2.1783516
• Log P: 2.207417
• 摩尔折射率: 105.1634 cm^3
• 极化性: 40.58478 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6