5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methylpiperidin-2-one

• ChemBase编号: 725726
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25NO5/c1-22(11-15-4-6-18-20(9-15)28-14-27-18)8-7-21(25)23(13-22)12-16-3-5-17(24)19(10-16)26-2/h3-6,9-10,24H,7-8,11-14H2,1-2H3
• InChIKey: UQCWLKKNARTKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(4-hydroxy-3-methoxybenzyl)-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 9.9284525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2964356
• LogD (pH = 7.4): 3.2951758
• Log P: 3.2964518
• 摩尔折射率: 104.1449 cm^3
• 极化性: 40.727226 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.48
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5