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

• ChemBase编号: 464036
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc(OC)ccc1
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O3/c1-3-7-18-16(21)11-15-17(22)19-8-9-20(15)12-13-5-4-6-14(10-13)23-2/h3-6,10,15H,1,7-9,11-12H2,2H3,(H,18,21)(H,19,22)
• InChIKey: SPWBKRQGIYFMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.107484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23092702
• LogD (pH = 7.4): 0.52797616
• Log P: 0.5550987
• 摩尔折射率: 88.3093 cm^3
• 极化性: 34.23614 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: 1.59
• LOG S: -0.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6