N-({1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 413486
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: COc1cc(CN2CCC=C(C2)CNC(=O)C)c(cc1OC)F
• InChI: InChI=1S/C17H23FN2O3/c1-12(21)19-9-13-5-4-6-20(10-13)11-14-7-16(22-2)17(23-3)8-15(14)18/h5,7-8H,4,6,9-11H2,1-3H3,(H,19,21)
• InChIKey: FXEPZGYRQIZTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-{[1-(2-fluoro-4,5-dimethoxybenzyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.49414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29743418
• LogD (pH = 7.4): 0.95485574
• Log P: 1.0609088
• 摩尔折射率: 88.0061 cm^3
• 极化性: 33.38171 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.38
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6