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

• ChemBase编号: 329206
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O3/c1-23(15-21(16-25)9-5-6-10-21)19(26)13-18-20(27)22-11-12-24(18)14-17-7-3-2-4-8-17/h2-4,7-8,18,25H,5-6,9-16H2,1H3,(H,22,27)
• InChIKey: JXSYUWVXQGHRQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2859535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19666712
• LogD (pH = 7.4): 0.9025201
• Log P: 0.97214055
• 摩尔折射率: 104.8969 cm^3
• 极化性: 41.056858 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: 0.1
• LOG S: -3.32
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7