5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 521749
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27NO4/c1-19(10-15-3-4-16-17(9-15)25-14-24-16)8-5-18(23)21(11-19)12-20(13-22)6-2-7-20/h3-4,9,22H,2,5-8,10-14H2,1H3
• InChIKey: VADCYWSYSLSSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-{[1-(hydroxymethyl)cyclobutyl]methyl}-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.0705185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.35559
• LogD (pH = 7.4): 2.3555908
• Log P: 2.3555908
• 摩尔折射率: 93.804 cm^3
• 极化性: 37.1109 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.9
• LOG S: -4.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5