1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 549498
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CC(C1)O)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CC(C1)O
• InChI: InChI=1S/C18H26N2O5/c1-24-15-6-3-5-13(16(15)25-2)9-20-8-4-7-18(23,17(20)22)12-19-10-14(21)11-19/h3,5-6,14,21,23H,4,7-12H2,1-2H3
• InChIKey: QZKKVNVCJQCRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.438907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6400386
• LogD (pH = 7.4): -0.24161524
• Log P: -0.08055733
• 摩尔折射率: 92.7641 cm^3
• 极化性: 36.33475 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.13
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6