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

• ChemBase编号: 580474
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H25N3O3/c1-4-7-19-17(22)11-15-18(23)20-8-9-21(15)12-14-5-6-16(24-3)13(2)10-14/h4-6,10,15H,1,7-9,11-12H2,2-3H3,(H,19,22)(H,20,23)
• InChIKey: IWLGRIXVUATXJO-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-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.048343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17473233
• LogD (pH = 7.4): 1.0326133
• Log P: 1.0685202
• 摩尔折射率: 93.3505 cm^3
• 极化性: 35.99992 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -1.1
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6