N-(4-fluorophenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 432830
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H25FN4/c1-26-14-18(22(25-26)17-6-3-2-4-7-17)15-27-13-5-8-21(16-27)24-20-11-9-19(23)10-12-20/h2-4,6-7,9-12,14,21,24H,5,8,13,15-16H2,1H3
• InChIKey: LJXZYKBKMLEYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-[(1-methyl-3-phenyl-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): 1.1548231
• LogD (pH = 7.4): 2.8211303
• Log P: 4.2583437
• 摩尔折射率: 119.9787 cm^3
• 极化性: 42.0952 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: 4.54
• LOG S: -5.03
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5