2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide

• ChemBase编号: 505999
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)CCC
• InChI: InChI=1S/C19H27F2N3O2/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/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: ZXVZGCKAOZWUMD-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-dipropylacetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N,N-dipropylacetamide

理论计算性质

JChem

• Acid pKa: 13.026208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0621684
• LogD (pH = 7.4): 2.246319
• Log P: 2.249261
• 摩尔折射率: 96.5581 cm^3
• 极化性: 36.860992 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: 1.38
• LOG S: -3.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8