2-(2,3-difluorophenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 564794
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H17F2N3O/c18-14-5-1-3-12(17(14)19)9-16(23)22-8-2-4-13(10-22)15-6-7-20-11-21-15/h1,3,5-7,11,13H,2,4,8-10H2
• InChIKey: XLELEEJCNWRNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 4-{1-[(2,3-difluorophenyl)acetyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1702502
• LogD (pH = 7.4): 2.1702766
• Log P: 2.1702769
• 摩尔折射率: 82.312 cm^3
• 极化性: 30.883888 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 3.03
• LOG S: -3.58
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3