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

• ChemBase编号: 520216
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(=CCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1=CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C17H22F2N2O2/c1-13(22)20-9-8-14-5-4-10-21(11-14)12-15-6-2-3-7-16(15)23-17(18)19/h2-3,5-7,17H,4,8-12H2,1H3,(H,20,22)
• InChIKey: NPIMAEFUNJDBOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.697144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31716457
• LogD (pH = 7.4): 1.9471766
• Log P: 2.2912977
• 摩尔折射率: 86.0904 cm^3
• 极化性: 32.458214 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.27
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6