4-({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one

• ChemBase编号: 784147
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1
• InChI: InChI=1S/C19H27N3O5/c1-26-15-6-3-5-14(17(15)27-2)11-22-9-4-7-19(25,18(22)24)13-21-10-8-20-16(23)12-21/h3,5-6,25H,4,7-13H2,1-2H3,(H,20,23)
• InChIKey: CZIACFCITFOXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• 别名: 4-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.425523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.610136
• LogD (pH = 7.4): -0.60884136
• Log P: -0.55550563
• 摩尔折射率: 99.6051 cm^3
• 极化性: 38.7783 Å^3
• 极化表面积: 91.34 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: -0.72
• LOG S: -2.65
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6