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

• ChemBase编号: 663870
• 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)COCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)COCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-20-12-9-19-18(20)16-7-10-21(11-8-16)17(22)14-23-13-15-5-3-2-4-6-15/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3
• InChIKey: XERXWCBRUPNHQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.807663
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76949817
• LogD (pH = 7.4): 1.4327549
• Log P: 1.4653883
• 摩尔折射率: 89.4137 cm^3
• 极化性: 34.395878 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: 1.92
• LOG S: -3.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5