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

• ChemBase编号: 560551
• 分子式: C22H30F3N3O2
• 平均质量: 425.4877096
• 单一同位素质量: 425.22901188
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCCC1CCCC1
• InChI: InChI=1S/C22H30F3N3O2/c23-22(24,25)18-9-3-7-17(13-18)15-28-12-11-27-21(30)19(28)14-20(29)26-10-4-8-16-5-1-2-6-16/h3,7,9,13,16,19H,1-2,4-6,8,10-12,14-15H2,(H,26,29)(H,27,30)
• InChIKey: XPDUQRXLPWKMFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0893524
• LogD (pH = 7.4): 3.3359869
• Log P: 3.340267
• 摩尔折射率: 109.0801 cm^3
• 极化性: 41.4714 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.93
• LOG S: -3.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8