2-(carbamoylmethyl)-N-(4-ethenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 434946
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: C(=O)(N1C(CC(=O)N)CCCC1)Nc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N1CCCCC1CC(=O)N
• InChI: InChI=1S/C16H21N3O2/c1-2-12-6-8-13(9-7-12)18-16(21)19-10-4-3-5-14(19)11-15(17)20/h2,6-9,14H,1,3-5,10-11H2,(H2,17,20)(H,18,21)
• InChIKey: QKJIEOGWAVVERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylmethyl)-N-(4-ethenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 2-(carbamoylmethyl)-N-(4-ethenylphenyl)piperidine-1-carboxamide
• 别名: 2-(2-amino-2-oxoethyl)-N-(4-vinylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504622
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8796514
• LogD (pH = 7.4): 1.8796512
• Log P: 1.8796514
• 摩尔折射率: 83.4958 cm^3
• 极化性: 31.385422 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: 2
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.01
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4