2-(2-chloro-6-fluorophenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 317114
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: N1(c2ncccn2)CC(CNC(=O)Cc2c(F)cccc2Cl)CCC1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20ClFN4O/c19-15-5-1-6-16(20)14(15)10-17(25)23-11-13-4-2-9-24(12-13)18-21-7-3-8-22-18/h1,3,5-8,13H,2,4,9-12H2,(H,23,25)
• InChIKey: FTHQJQGNSAWGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.318274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9475975
• LogD (pH = 7.4): 2.949805
• Log P: 2.9498336
• 摩尔折射率: 96.3848 cm^3
• 极化性: 36.068314 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5