3-hydroxy-1-(2-methoxyethyl)-3-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 400934
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CC(Oc2c(C)cccc2)C1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H28N2O4/c1-15-6-3-4-7-17(15)25-16-12-20(13-16)14-19(23)8-5-9-21(18(19)22)10-11-24-2/h3-4,6-7,16,23H,5,8-14H2,1-2H3
• InChIKey: QXIHOJVJOYHWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23374435
• LogD (pH = 7.4): 1.1545731
• Log P: 1.3109096
• 摩尔折射率: 95.5697 cm^3
• 极化性: 37.470074 Å^3
• 极化表面积: 62.24 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: 1.37
• LOG S: -2.91
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7