2-(2-methoxyphenoxy)-2-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 438223
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C2CN(C(=O)C(Oc3c(OC)cccc3)(C)C)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCCC(C1)c1nccn1C)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,26-17-10-6-5-9-16(17)25-4)19(24)23-12-7-8-15(14-23)18-21-11-13-22(18)3/h5-6,9-11,13,15H,7-8,12,14H2,1-4H3
• InChIKey: BUOXUBWACSCUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-2-methyl-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2-methoxyphenoxy)-2-methyl-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-3-(1-methyl-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): 1.7493228
• LogD (pH = 7.4): 2.4009218
• Log P: 2.4317067
• 摩尔折射率: 99.8262 cm^3
• 极化性: 38.74996 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.33
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5