N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 330300
• 分子式: C16H15F4N5O2
• 平均质量: 385.3162128
• 单一同位素质量: 385.11618763
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1nc[nH]c1)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H15F4N5O2/c17-11-2-1-9(16(18,19)20)5-12(11)24-15(27)25-4-3-22-14(26)13(25)6-10-7-21-8-23-10/h1-2,5,7-8,13H,3-4,6H2,(H,21,23)(H,22,26)(H,24,27)
• InChIKey: HXUCLOYZEKZZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.125663
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4227187
• LogD (pH = 7.4): 1.1546193
• Log P: 1.204949
• 摩尔折射率: 87.9056 cm^3
• 极化性: 31.71318 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.36
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4