N-{1-[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

• ChemBase编号: 431751
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: C1(=CCCN(C1)CC(=O)N)C(NC(=O)Cc1ccc(F)cc1)C
• Canonical SMILES: CC(C1=CCCN(C1)CC(=O)N)NC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O2/c1-12(14-3-2-8-21(10-14)11-16(19)22)20-17(23)9-13-4-6-15(18)7-5-13/h3-7,12H,2,8-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: KFCUAVLUTKZLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-{1-[1-(carbamoylmethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide
• 别名: N-{1-[1-(2-amino-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.800589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9019105
• LogD (pH = 7.4): 0.4379306
• Log P: 0.5737338
• 摩尔折射率: 87.5146 cm^3
• 极化性: 33.23128 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.15
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6