2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 766155
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: C(C(=O)N(C(C)C)CCO)C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1OC)OC)C(C)C
• InChI: InChI=1S/C20H31N3O5/c1-14(2)23(9-10-24)19(25)12-17-20(26)21-7-8-22(17)13-15-5-6-16(27-3)11-18(15)28-4/h5-6,11,14,17,24H,7-10,12-13H2,1-4H3,(H,21,26)
• InChIKey: DALYEOVUPZIMKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-isopropylacetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 13.870084
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41942224
• LogD (pH = 7.4): -0.03483079
• Log P: -0.026865315
• 摩尔折射率: 105.9662 cm^3
• 极化性: 41.328667 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -1.0
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6