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

• ChemBase编号: 615531
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)CCC(C(=O)N(CC#C)CC=C)C1)CCc1cc(F)ccc1
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F)CC#C
• InChI: InChI=1S/C20H23FN2O2/c1-3-11-22(12-4-2)20(25)17-8-9-19(24)23(15-17)13-10-16-6-5-7-18(21)14-16/h1,4-7,14,17H,2,8-13,15H2
• InChIKey: KYMHKYJGZFJZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-[2-(3-fluorophenyl)ethyl]-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): 2.2228658
• LogD (pH = 7.4): 2.222866
• Log P: 2.222866
• 摩尔折射率: 95.784 cm^3
• 极化性: 36.121704 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8