1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 600855
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: N1(C(=O)CCc2nccnc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1cnccn1
• InChI: InChI=1S/C18H20F2N4O/c19-16-5-3-13(10-17(16)20)23-15-2-1-9-24(12-15)18(25)6-4-14-11-21-7-8-22-14/h3,5,7-8,10-11,15,23H,1-2,4,6,9,12H2
• InChIKey: RJZOFNTZSCFUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1474472
• LogD (pH = 7.4): 1.1598504
• Log P: 1.1600108
• 摩尔折射率: 90.7714 cm^3
• 极化性: 33.874317 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: 1.63
• LOG S: -4.24
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5