1-[2-(dimethylamino)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 335981
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)CCC(C(=O)N(CC#C)CC=C)C1)CCN(C)C
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCN(C)C)CC#C
• InChI: InChI=1S/C16H25N3O2/c1-5-9-18(10-6-2)16(21)14-7-8-15(20)19(13-14)12-11-17(3)4/h1,6,14H,2,7-13H2,3-4H3
• InChIKey: JCMYBYVPTURBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-[2-(dimethylamino)ethyl]-6-oxo-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7690015
• LogD (pH = 7.4): -1.0136875
• Log P: 0.085674316
• 摩尔折射率: 84.2191 cm^3
• 极化性: 32.07605 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: 0.17
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7