1-(carbamoylmethyl)-N-(2-methylbut-3-yn-2-yl)piperidine-3-carboxamide

• ChemBase编号: 753380
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)NC(C#C)(C)C
• Canonical SMILES: C#CC(NC(=O)C1CCCN(C1)CC(=O)N)(C)C
• InChI: InChI=1S/C13H21N3O2/c1-4-13(2,3)15-12(18)10-6-5-7-16(8-10)9-11(14)17/h1,10H,5-9H2,2-3H3,(H2,14,17)(H,15,18)
• InChIKey: BBUACCGBLKBESQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2-methylbut-3-yn-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2-methylbut-3-yn-2-yl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(1,1-dimethylprop-2-yn-1-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4680686
• LogD (pH = 7.4): -0.8715995
• Log P: -0.56780356
• 摩尔折射率: 69.4789 cm^3
• 极化性: 26.805168 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.64
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5