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

• ChemBase编号: 570024
• 分子式: C16H20ClFN2O
• 平均质量: 310.7942032
• 单一同位素质量: 310.12481917
• SMILES: c1(CN2CC(=CCC2)CCNC(=O)C)c(ccc(c1)F)Cl
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C16H20ClFN2O/c1-12(21)19-7-6-13-3-2-8-20(10-13)11-14-9-15(18)4-5-16(14)17/h3-5,9H,2,6-8,10-11H2,1H3,(H,19,21)
• InChIKey: CJWFEKRREHVBHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.682646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6417536
• LogD (pH = 7.4): 2.0848918
• Log P: 2.2689571
• 摩尔折射率: 84.6395 cm^3
• 极化性: 32.04172 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: 2.49
• LOG S: -3.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5