1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethan-1-one

• ChemBase编号: 432607
• 分子式: C17H18ClFN4O
• 平均质量: 348.8024232
• 单一同位素质量: 348.11531712
• SMILES: C(=O)(N1CCC(c2nc(ncc2)N)CC1)Cc1c(F)cccc1Cl
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H18ClFN4O/c18-13-2-1-3-14(19)12(13)10-16(24)23-8-5-11(6-9-23)15-4-7-21-17(20)22-15/h1-4,7,11H,5-6,8-10H2,(H2,20,21,22)
• InChIKey: NGCNSCQTYGJPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
• 别名: 4-{1-[(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.530277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3226418
• LogD (pH = 7.4): 2.3255353
• Log P: 2.3255723
• 摩尔折射率: 91.7008 cm^3
• 极化性: 34.23669 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3