2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 379212
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)CC=C
• InChI: InChI=1S/C19H23F2N3O2/c1-3-8-23(9-4-2)18(25)12-17-19(26)22-7-10-24(17)13-14-5-6-15(20)16(21)11-14/h3-6,11,17H,1-2,7-10,12-13H2,(H,22,26)
• InChIKey: UGIGXBVVJZSBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.964101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7465013
• LogD (pH = 7.4): 1.9497721
• Log P: 1.9530997
• 摩尔折射率: 96.3383 cm^3
• 极化性: 36.364754 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -1.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8