1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 822945
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1oncc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1ccno1
• InChI: InChI=1S/C19H25N3O5/c1-25-16-6-3-5-14(17(16)26-2)12-22-10-4-8-19(24,18(22)23)13-20-11-15-7-9-21-27-15/h3,5-7,9,20,24H,4,8,10-13H2,1-2H3
• InChIKey: HEFFGNLEQQUKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(isoxazol-5-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3733389
• LogD (pH = 7.4): 0.12490807
• Log P: 0.34727424
• 摩尔折射率: 99.408 cm^3
• 极化性: 38.348434 Å^3
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.19
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 8