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

• ChemBase编号: 363792
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(CC(C(=O)N(CC#C)CC=C)CCC1=O)C1CC1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)C1CC1)CC#C
• InChI: InChI=1S/C15H20N2O2/c1-3-9-16(10-4-2)15(19)12-5-8-14(18)17(11-12)13-6-7-13/h1,4,12-13H,2,5-11H2
• InChIKey: HPRPPKFDDKQGAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53259414
• LogD (pH = 7.4): 0.5325943
• Log P: 0.5325943
• 摩尔折射率: 73.4112 cm^3
• 极化性: 27.98399 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.07
• LOG S: -1.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6