2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)acetamide

• ChemBase编号: 580447
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1ncc[nH]1
• InChI: InChI=1S/C17H20FN5O2/c18-13-3-1-2-12(8-13)11-23-7-6-21-17(25)14(23)9-16(24)22-10-15-19-4-5-20-15/h1-5,8,14H,6-7,9-11H2,(H,19,20)(H,21,25)(H,22,24)
• InChIKey: ZKWDYXFPYMGCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(1H-imidazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.355161
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.346775
• LogD (pH = 7.4): -0.23399775
• Log P: -0.19660833
• 摩尔折射率: 89.7942 cm^3
• 极化性: 34.399822 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -1.08
• LOG S: -2.11
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6