5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(5-hydroxypentyl)-5-methylpiperidin-2-one

• ChemBase编号: 685511
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCCCCO
• Canonical SMILES: OCCCCCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27NO4/c1-19(12-15-5-6-16-17(11-15)24-14-23-16)8-7-18(22)20(13-19)9-3-2-4-10-21/h5-6,11,21H,2-4,7-10,12-14H2,1H3
• InChIKey: ZAFDIKWHVPZZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(5-hydroxypentyl)-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-(5-hydroxypentyl)-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(5-hydroxypentyl)-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 16.843914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.365004
• LogD (pH = 7.4): 2.3650043
• Log P: 2.3650043
• 摩尔折射率: 91.4915 cm^3
• 极化性: 35.996067 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.64
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7