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

• ChemBase编号: 589137
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO4/c1-21(11-16-4-7-18-19(10-16)26-14-25-18)9-8-20(24)22(13-21)12-15-2-5-17(23)6-3-15/h2-7,10,23H,8-9,11-14H2,1H3
• InChIKey: PYBCPXFDFZJDSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.488857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4540787
• LogD (pH = 7.4): 3.4506185
• Log P: 3.454123
• 摩尔折射率: 97.6817 cm^3
• 极化性: 38.19861 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.83
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4