2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 379478
• 分子式: C15H22F2N4O2
• 平均质量: 328.3575864
• 单一同位素质量: 328.1710824
• SMILES: c1(ncc(CN2CC(CCNC(=O)C(F)F)CCC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(C1)CCNC(=O)C(F)F
• InChI: InChI=1S/C15H22F2N4O2/c1-23-15-19-7-12(8-20-15)10-21-6-2-3-11(9-21)4-5-18-14(22)13(16)17/h7-8,11,13H,2-6,9-10H2,1H3,(H,18,22)
• InChIKey: WWZVFFNQMYHXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: 2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: 2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.604625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5340555
• LogD (pH = 7.4): 0.21595576
• Log P: 0.73307794
• 摩尔折射率: 82.0576 cm^3
• 极化性: 31.029701 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6