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

• ChemBase编号: 588809
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CC(=O)N(CC1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C20H29N3O5/c1-21-10-11-22(13-17(21)24)14-20(26)8-5-9-23(19(20)25)12-15-6-4-7-16(27-2)18(15)28-3/h4,6-7,26H,5,8-14H2,1-3H3
• InChIKey: UOSCWVXOZSKULB-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)-1-methylpiperazin-2-one
• IUPAC传统名: 4-({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)-1-methylpiperazin-2-one
• 别名: 4-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.44019
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5546429
• LogD (pH = 7.4): -0.41054356
• Log P: -0.33182958
• 摩尔折射率: 104.5018 cm^3
• 极化性: 40.611538 Å^3
• 极化表面积: 82.55 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: 1
• Log P: 0.33
• LOG S: -3.65
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 6