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

• ChemBase编号: 784817
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)CC=C
• InChI: InChI=1S/C19H24FN3O2/c1-3-9-22(10-4-2)18(24)13-17-19(25)21-8-11-23(17)14-15-6-5-7-16(20)12-15/h3-7,12,17H,1-2,8-11,13-14H2,(H,21,25)
• InChIKey: FGJFGKZXYNDWMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.665287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2642978
• LogD (pH = 7.4): 1.7968353
• Log P: 1.8103979
• 摩尔折射率: 96.1219 cm^3
• 极化性: 36.65848 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: 2.98
• LOG S: -1.1
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8