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

• ChemBase编号: 618149
• 分子式: C24H28F2N4
• 平均质量: 410.5027264
• 单一同位素质量: 410.22820336
• SMILES: n1(c(c(cn1)C(NC1CCN(Cc2ccccc2)CC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H28F2N4/c1-17(22-15-27-30(18(22)2)24-9-8-20(25)14-23(24)26)28-21-10-12-29(13-11-21)16-19-6-4-3-5-7-19/h3-9,14-15,17,21,28H,10-13,16H2,1-2H3
• InChIKey: ZXOSADAANWGBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-benzyl-N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}piperidin-4-amine
• 别名: 1-benzyl-N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67429364
• LogD (pH = 7.4): 1.8283271
• Log P: 4.2702327
• 摩尔折射率: 117.7327 cm^3
• 极化性: 45.116867 Å^3
• 极化表面积: 33.09 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -5.01
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6