N-(3,4-difluorophenyl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine

• ChemBase编号: 724884
• 分子式: C20H28F2N4
• 平均质量: 362.4599264
• 单一同位素质量: 362.22820336
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCCC(C1)Nc1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C20H28F2N4/c1-13(2)26-15(4)18(14(3)24-26)12-25-9-5-6-17(11-25)23-16-7-8-19(21)20(22)10-16/h7-8,10,13,17,23H,5-6,9,11-12H2,1-4H3
• InChIKey: ULAOVQJEOBPZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7538614
• LogD (pH = 7.4): 2.5259604
• Log P: 3.4722846
• 摩尔折射率: 114.3395 cm^3
• 极化性: 38.00608 Å^3
• 极化表面积: 33.09 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: 4.2
• LOG S: -5.35
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4