N-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 724181
• 分子式: C14H22FN5O
• 平均质量: 295.3557832
• 单一同位素质量: 295.18083857
• SMILES: n1c(N2CCC(CNC(=O)C)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H22FN5O/c1-10(21)16-8-11-4-6-20(7-5-11)14-17-9-12(15)13(18-14)19(2)3/h9,11H,4-8H2,1-3H3,(H,16,21)
• InChIKey: OCTRODZPIHZOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-4-piperidinyl}methyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.29
• 极化表面积: 61.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.766858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0354165
• LogD (pH = 7.4): 1.1703451
• Log P: 1.1723938
• 摩尔折射率: 81.699 cm^3
• 极化性: 29.443533 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4