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

• ChemBase编号: 437151
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H27N3O4/c1-13-10-14(4-5-16(13)25-3)12-21-8-6-20-18(23)15(21)11-17(22)19-7-9-24-2/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: WOISJHUAYSDDQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.577634
• LogD (pH = 7.4): 0.2566814
• Log P: 0.2902948
• 摩尔折射率: 95.2313 cm^3
• 极化性: 36.95322 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -0.79
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6