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

• ChemBase编号: 732070
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C1(C(=O)N(CCOc2c(F)cccc2)CC)CN(C(=O)CC1)CC=C
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)N(CCOc1ccccc1F)CC
• InChI: InChI=1S/C19H25FN2O3/c1-3-11-22-14-15(9-10-18(22)23)19(24)21(4-2)12-13-25-17-8-6-5-7-16(17)20/h3,5-8,15H,1,4,9-14H2,2H3
• InChIKey: JCKRQTIGZMIIJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9825058
• LogD (pH = 7.4): 1.9825063
• Log P: 1.9825063
• 摩尔折射率: 94.137 cm^3
• 极化性: 36.07822 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.23
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8