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

• ChemBase编号: 842172
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C19H24F3N3O2/c20-19(21,22)14-5-3-4-13(10-14)12-25-9-8-23-18(27)16(25)11-17(26)24-15-6-1-2-7-15/h3-5,10,15-16H,1-2,6-9,11-12H2,(H,23,27)(H,24,26)
• InChIKey: QCVRCSYOHMXRNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.703855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9772547
• LogD (pH = 7.4): 2.2101047
• Log P: 2.2140706
• 摩尔折射率: 95.0703 cm^3
• 极化性: 36.003242 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: 3.25
• LOG S: -3.02
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5