1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 509632
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N1(C(=O)C2(COC)CCC2)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H27NO3/c1-24-15-20(10-6-11-20)19(23)21-12-5-9-17(14-21)18(22)13-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
• InChIKey: XVIJOKLARCXZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-piperidinyl)-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9527812
• LogD (pH = 7.4): 2.9527817
• Log P: 2.9527817
• 摩尔折射率: 93.7873 cm^3
• 极化性: 36.62311 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.41
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6