N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 832731
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C19H29N3O4/c1-13-14(2)17(26-4)6-5-15(13)12-22-8-7-20-19(25)16(22)11-18(24)21(3)9-10-23/h5-6,16,23H,7-12H2,1-4H3,(H,20,25)
• InChIKey: RYEXQWWLSNTBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(2-hydroxyethyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.056907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74774444
• LogD (pH = 7.4): 0.32030404
• Log P: 0.38426575
• 摩尔折射率: 100.418 cm^3
• 极化性: 38.643215 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.96
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7