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

• ChemBase编号: 382470
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)C
• InChI: InChI=1S/C18H27N3O4/c1-13-10-14(4-5-16(13)25-3)12-21-7-6-19-18(24)15(21)11-17(23)20(2)8-9-22/h4-5,10,15,22H,6-9,11-12H2,1-3H3,(H,19,24)
• InChIKey: WCYDOGXWPCMXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.989186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0376588
• LogD (pH = 7.4): -0.16642593
• Log P: -0.12915564
• 摩尔折射率: 95.3768 cm^3
• 极化性: 36.882317 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: -0.7
• LOG S: -2.46
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7