1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 363167
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CC(n2nccc2)C1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C21H28N4O4/c1-28-18-7-3-6-16(19(18)29-2)12-24-10-4-8-21(27,20(24)26)15-23-13-17(14-23)25-11-5-9-22-25/h3,5-7,9,11,17,27H,4,8,10,12-15H2,1-2H3
• InChIKey: LQDDVFIETZEOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4409685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9809947
• LogD (pH = 7.4): 0.5751507
• Log P: 0.83912563
• 摩尔折射率: 119.4642 cm^3
• 极化性: 42.023952 Å^3
• 极化表面积: 80.06 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.73
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7