2-(2-methoxyphenyl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 418113
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H23N3O2/c1-20-12-9-19-18(20)14-7-10-21(11-8-14)17(22)13-15-5-3-4-6-16(15)23-2/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
• InChIKey: YLYUZRUALNNJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2-methoxyphenyl)acetyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89581513
• LogD (pH = 7.4): 1.5590719
• Log P: 1.5917053
• 摩尔折射率: 89.5328 cm^3
• 极化性: 34.381783 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: 1.5
• LOG S: -2.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4