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

• ChemBase编号: 409276
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C19H27N3O3/c1-21(13-19(14-23)7-8-19)17(24)11-16-18(25)20-9-10-22(16)12-15-5-3-2-4-6-15/h2-6,16,23H,7-14H2,1H3,(H,20,25)
• InChIKey: DGCKYLANODHTEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0858045
• LogD (pH = 7.4): 0.013381185
• Log P: 0.083003215
• 摩尔折射率: 95.6949 cm^3
• 极化性: 37.378067 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: -1.03
• LOG S: -2.15
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7