1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 683533
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H22F2N2O2/c22-18-9-8-16(13-19(18)23)24-17-7-4-12-25(14-17)21(27)11-10-20(26)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17,24H,4,7,10-12,14H2
• InChIKey: UCIBKZJGLGAXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione
• 别名: 4-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.962194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0113237
• LogD (pH = 7.4): 3.0215018
• Log P: 3.021633
• 摩尔折射率: 100.8965 cm^3
• 极化性: 37.521763 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6