N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine

• ChemBase编号: 546593
• 分子式: C22H24ClFN4
• 平均质量: 398.9041632
• 单一同位素质量: 398.16735269
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNC1CCN(CC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN1CCC(CC1)NCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H24ClFN4/c1-27-12-10-18(11-13-27)25-14-16-15-28(19-8-6-17(24)7-9-19)26-22(16)20-4-2-3-5-21(20)23/h2-9,15,18,25H,10-14H2,1H3
• InChIKey: AHKZDXNHYSMTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
• IUPAC传统名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6485977
• LogD (pH = 7.4): 1.709535
• Log P: 4.4240417
• 摩尔折射率: 112.9042 cm^3
• 极化性: 45.105995 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.79
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5