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

• ChemBase编号: 328239
• 分子式: C22H25F2N3O2
• 平均质量: 401.4496064
• 单一同位素质量: 401.1914835
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C22H25F2N3O2/c1-15-3-5-16(6-4-15)13-26(2)21(28)12-20-22(29)25-9-10-27(20)14-17-7-8-18(23)19(24)11-17/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,25,29)
• InChIKey: BXQIXIYVFAMIHC-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-methyl-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.926507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5194762
• LogD (pH = 7.4): 2.7251174
• Log P: 2.7284946
• 摩尔折射率: 107.6667 cm^3
• 极化性: 40.818142 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -2.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6