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

• ChemBase编号: 552416
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN(Cc1oncc1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN(Cc1ccno1)C
• InChI: InChI=1S/C20H27N3O5/c1-22(13-16-8-10-21-28-16)14-20(25)9-5-11-23(19(20)24)12-15-6-4-7-17(26-2)18(15)27-3/h4,6-8,10,25H,5,9,11-14H2,1-3H3
• InChIKey: ARMRJVIYLJWPSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.37
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 1
• Log P: 0.39

JChem

• 摩尔折射率: 104.7027 cm^3
• 极化性: 40.181488 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.441114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5311424
• LogD (pH = 7.4): 0.19586605
• Log P: 0.7303222