N-({1-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 475808
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: c1(c(c(ccc1F)C)F)CN1CC=C(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1=CCN(CC1)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H22F2N2O2/c1-12-3-4-15(18)14(17(12)19)10-21-7-5-13(6-8-21)9-20-16(22)11-23-2/h3-5H,6-11H2,1-2H3,(H,20,22)
• InChIKey: VRTJLCQMGBBQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(2,6-difluoro-3-methylphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)-2-methoxyacetamide
• 别名: N-{[1-(2,6-difluoro-3-methylbenzyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.678568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5604534
• LogD (pH = 7.4): 1.7652758
• Log P: 1.8582531
• 摩尔折射率: 86.7907 cm^3
• 极化性: 32.33596 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.93
• LOG S: -3.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6