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

• ChemBase编号: 740596
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CC1(CC1)CO
• Canonical SMILES: OCC1(CC1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25NO4/c1-18(9-14-2-3-15-16(8-14)24-13-23-15)5-4-17(22)20(10-18)11-19(12-21)6-7-19/h2-3,8,21H,4-7,9-13H2,1H3
• InChIKey: GQCXBJZWBULEBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9110215
• LogD (pH = 7.4): 1.9110222
• Log P: 1.9110222
• 摩尔折射率: 89.203 cm^3
• 极化性: 35.273422 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: 2.33
• LOG S: -4.44
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5