N-[(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 862281
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: N1(Cc2cc(OC(F)F)ccc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C16H22F2N2O2/c1-12(21)19-10-13-5-7-20(8-6-13)11-14-3-2-4-15(9-14)22-16(17)18/h2-4,9,13,16H,5-8,10-11H2,1H3,(H,19,21)
• InChIKey: WVSDMJZWPGMMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[3-(difluoromethoxy)benzyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.734241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.74265474
• LogD (pH = 7.4): 0.998922
• Log P: 2.1743548
• 摩尔折射率: 80.7164 cm^3
• 极化性: 30.877712 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: 1.34
• LOG S: -2.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6