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

• ChemBase编号: 789133
• 分子式: C22H31F2N3O2
• 平均质量: 407.4972464
• 单一同位素质量: 407.23843369
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCC1CCCC1)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H31F2N3O2/c1-26(12-5-8-16-6-2-3-7-16)20(28)14-19-22(29)25-11-13-27(19)15-17-9-4-10-18(23)21(17)24/h4,9-10,16,19H,2-3,5-8,11-15H2,1H3,(H,25,29)
• InChIKey: XSXKHNKQUZOKPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.843376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8289247
• LogD (pH = 7.4): 2.9693706
• Log P: 2.9714983
• 摩尔折射率: 108.4359 cm^3
• 极化性: 41.63858 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: 4.65
• LOG S: -2.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8