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

• ChemBase编号: 442575
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C
• InChI: InChI=1S/C19H26FN3O3/c1-22(12-19(13-24)6-7-19)17(25)10-16-18(26)21-8-9-23(16)11-14-4-2-3-5-15(14)20/h2-5,16,24H,6-13H2,1H3,(H,21,26)
• InChIKey: KIOFQIHBDZLSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.543509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21042576
• LogD (pH = 7.4): 0.21633781
• Log P: 0.22570515
• 摩尔折射率: 95.9113 cm^3
• 极化性: 37.07839 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.97
• LOG S: -2.33
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7