2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 339607
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)CC=C
• InChI: InChI=1S/C25H29N3O3/c1-3-14-27(15-4-2)24(29)18-23-25(30)26-13-16-28(23)19-20-9-8-12-22(17-20)31-21-10-6-5-7-11-21/h3-12,17,23H,1-2,13-16,18-19H2,(H,26,30)
• InChIKey: POGSXXDXJGZJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.9549265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4354832
• LogD (pH = 7.4): 3.144525
• Log P: 3.167983
• 摩尔折射率: 122.1463 cm^3
• 极化性: 47.329662 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -2.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 10