5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(2-hydroxyethoxy)ethyl]-5-methylpiperidin-2-one

• ChemBase编号: 380645
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCOCCO
• Canonical SMILES: OCCOCCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25NO5/c1-18(11-14-2-3-15-16(10-14)24-13-23-15)5-4-17(21)19(12-18)6-8-22-9-7-20/h2-3,10,20H,4-9,11-13H2,1H3
• InChIKey: WQDOAEDRKDWVKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2961376
• LogD (pH = 7.4): 1.2961377
• Log P: 1.2961377
• 摩尔折射率: 88.424 cm^3
• 极化性: 34.87445 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.16
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7