N-{2-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-fluoro-4-methylbenzamide

• ChemBase编号: 366892
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(CC(=CCC1)CCNC(=O)c1cc(c(cc1)C)F)C1C=CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)NCCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C21H27FN2O/c1-16-9-10-18(14-20(16)22)21(25)23-12-11-17-6-5-13-24(15-17)19-7-3-2-4-8-19/h3,6-7,9-10,14,19H,2,4-5,8,11-13,15H2,1H3,(H,23,25)
• InChIKey: JFWAKHJFMRHLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-3-fluoro-4-methylbenzamide
• IUPAC传统名: N-{2-[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-3-fluoro-4-methylbenzamide
• 别名: N-[2-(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]-3-fluoro-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.629115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.643115
• LogD (pH = 7.4): 2.1747432
• Log P: 3.9012916
• 摩尔折射率: 102.9106 cm^3
• 极化性: 38.100796 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.11
• LOG S: -5.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5