1-benzylpyrrolidine-3-carboxamide

• ChemBase编号: 16226
• 分子式: C12H16N2O
• 平均质量: 204.26824
• 单一同位素质量: 204.12626314
• SMILES: C1C(CN(C1)Cc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O/c13-12(15)11-6-7-14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,13,15)
• InChIKey: HNAGHMKIPMKKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-benzylpyrrolidine-3-carboxamide
• 别名: 1-Benzyl-pyrrolidine-3-carboxylic acid amide; 1-Benzyl-pyrrolidine-3-carboxylic acid amide

登记号

• CAS号: 115687-29-1
• MDL号: MFCD06658994
• PubChem SID: 160979533
• PubChem CID: 17750155

理论计算性质

• Acid pKa: 16.542084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4816637
• LogD (pH = 7.4): -1.1636925
• Log P: 0.8921494
• 摩尔折射率: 60.0498 cm^3
• 极化性: 23.383377 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C12H16N2O

详细说明

Sigma Aldrich - ADE000055

Other Notes
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