6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 438833
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)CCC(C(=O)N(CC#C)CC=C)C1)Cc1ncccc1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccn1)CC#C
• InChI: InChI=1S/C18H21N3O2/c1-3-11-20(12-4-2)18(23)15-8-9-17(22)21(13-15)14-16-7-5-6-10-19-16/h1,4-7,10,15H,2,8-9,11-14H2
• InChIKey: DGMMXTFPVLQKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-allyl-6-oxo-N-2-propyn-1-yl-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.637616
• LogD (pH = 7.4): 0.65507483
• Log P: 0.65530235
• 摩尔折射率: 88.1335 cm^3
• 极化性: 33.717815 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.79
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7