N-(3,4-difluorophenyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine

• ChemBase编号: 461680
• 分子式: C21H21F3N4
• 平均质量: 386.4134496
• 单一同位素质量: 386.17183135
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H21F3N4/c22-16-4-1-3-14(9-16)21-15(11-25-27-21)12-28-8-2-5-18(13-28)26-17-6-7-19(23)20(24)10-17/h1,3-4,6-7,9-11,18,26H,2,5,8,12-13H2,(H,25,27)
• InChIKey: AHEMQOAXEHTFCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5654085
• LogD (pH = 7.4): 3.3207858
• Log P: 4.4200716
• 摩尔折射率: 105.1955 cm^3
• 极化性: 39.635586 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 4.89
• LOG S: -4.85
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5