5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[4-(hydroxymethyl)phenyl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 381845
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25NO4/c1-22(11-18-6-7-19-20(10-18)27-15-26-19)9-8-21(25)23(14-22)12-16-2-4-17(13-24)5-3-16/h2-7,10,24H,8-9,11-15H2,1H3
• InChIKey: DIHWXJQKUVJFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[4-(hydroxymethyl)phenyl]methyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[4-(hydroxymethyl)phenyl]methyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[4-(hydroxymethyl)benzyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 15.004791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9903383
• LogD (pH = 7.4): 2.9903386
• Log P: 2.9903386
• 摩尔折射率: 102.5167 cm^3
• 极化性: 40.0483 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: 3.07
• LOG S: -5.14
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5