N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide

• ChemBase编号: 454395
• 分子式: C16H23F2N3O2
• 平均质量: 327.3695264
• 单一同位素质量: 327.17583343
• SMILES: C(=O)(NCC1CCN(Cc2cnc(cc2)OCC)CC1)C(F)F
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)CNC(=O)C(F)F
• InChI: InChI=1S/C16H23F2N3O2/c1-2-23-14-4-3-13(10-19-14)11-21-7-5-12(6-8-21)9-20-16(22)15(17)18/h3-4,10,12,15H,2,5-9,11H2,1H3,(H,20,22)
• InChIKey: YRQZSMACGWKTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide
• IUPAC传统名: N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide
• 别名: N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide

理论计算性质

JChem

• Acid pKa: 9.596586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1122413
• LogD (pH = 7.4): 0.65103567
• Log P: 1.249235
• 摩尔折射率: 83.7515 cm^3
• 极化性: 31.85792 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6