N-cyclopropyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 541769
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)12-3-1-2-11(8-12)10-23-7-6-21-16(25)14(23)9-15(24)22-13-4-5-13/h1-3,8,13-14H,4-7,9-10H2,(H,21,25)(H,22,24)
• InChIKey: PHBJFCDNKFKNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-cyclopropyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.566053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0881134
• LogD (pH = 7.4): 1.3209594
• Log P: 1.3249332
• 摩尔折射率: 85.8683 cm^3
• 极化性: 32.368263 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.25
• LOG S: -3.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6