N-(3-cyclopentylpropyl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 823954
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCC1CCCC1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3O2/c1-25(13-4-7-17-5-2-3-6-17)21(27)15-20-22(28)24-12-14-26(20)16-18-8-10-19(23)11-9-18/h8-11,17,20H,2-7,12-16H2,1H3,(H,24,28)
• InChIKey: JXINYCRLZNXPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(3-cyclopentylpropyl)-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.515435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2703917
• LogD (pH = 7.4): 2.8146946
• Log P: 2.8287964
• 摩尔折射率: 108.2195 cm^3
• 极化性: 41.937492 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -2.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8