1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-phenylbutane-1,2-dione

• ChemBase编号: 492070
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1ccccc1
• InChI: InChI=1S/C21H22F2N2O2/c22-18-10-9-16(13-19(18)23)24-17-7-4-12-25(14-17)21(27)20(26)11-8-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17,24H,4,7-8,11-12,14H2
• InChIKey: CBPUYWUFXAYFJV-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-1,2-dione
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-phenylbutane-1,2-dione
• 别名: 1-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-1-oxo-4-phenyl-2-butanone

理论计算性质

JChem

• Acid pKa: 19.449291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9999185
• LogD (pH = 7.4): 4.0105224
• Log P: 4.010659
• 摩尔折射率: 100.855 cm^3
• 极化性: 37.541004 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: 4.39
• LOG S: -5.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6