2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 420865
• 分子式: C15H17F2N7O2
• 平均质量: 365.3379864
• 单一同位素质量: 365.14117926
• SMILES: n1nc([nH]n1)CNC(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1nnn[nH]1
• InChI: InChI=1S/C15H17F2N7O2/c16-10-3-1-2-9(14(10)17)8-24-5-4-18-15(26)11(24)6-13(25)19-7-12-20-22-23-21-12/h1-3,11H,4-8H2,(H,18,26)(H,19,25)(H,20,21,22,23)
• InChIKey: KAAUDTYLMFSKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 4.455721
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.902289
• LogD (pH = 7.4): -2.2827008
• Log P: -1.6329647
• 摩尔折射率: 89.3164 cm^3
• 极化性: 32.540318 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: -1.66
• LOG S: -1.76
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6