1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 650866
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H22F2N4O/c23-19-9-8-17(13-20(19)24)26-18-7-4-11-27(14-18)21(29)15-28-12-10-25-22(28)16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,18,26H,4,7,11,14-15H2
• InChIKey: HAQRRLRYJLZVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(2-phenylimidazol-1-yl)ethanone
• 别名: N-(3,4-difluorophenyl)-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6716712
• LogD (pH = 7.4): 3.2282317
• Log P: 3.2470822
• 摩尔折射率: 118.6381 cm^3
• 极化性: 40.83436 Å^3
• 极化表面积: 50.16 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: 4.35
• LOG S: -6.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5