2-(1H-imidazol-1-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 388730
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)Cn2cncc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O2/c1-15-4-6-17(7-5-15)23-13-16-3-2-9-21(11-16)18(22)12-20-10-8-19-14-20/h4-8,10,14,16H,2-3,9,11-13H2,1H3
• InChIKey: ZCMVUWXUHXGBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-(1H-imidazol-1-ylacetyl)-3-[(4-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3408245
• LogD (pH = 7.4): 1.8052579
• Log P: 1.8646348
• 摩尔折射率: 89.3543 cm^3
• 极化性: 34.388336 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5