4-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 664197
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N1CCC(CC1)O
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H29N3O5/c1-27-16-4-3-14(18(11-16)28-2)13-23-10-7-21-20(26)17(23)12-19(25)22-8-5-15(24)6-9-22/h3-4,11,15,17,24H,5-10,12-13H2,1-2H3,(H,21,26)
• InChIKey: AAOXUMLODDCILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,4-dimethoxybenzyl)-3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.78039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2088665
• LogD (pH = 7.4): -0.8008133
• Log P: -0.79208666
• 摩尔折射率: 104.2308 cm^3
• 极化性: 40.610104 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: -1.09
• LOG S: -2.43
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6