N-[4-(4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide

• ChemBase编号: 670127
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c1(c(nn(c1)C)C)CNC1CCN(c2ccc(NC(=O)c3c(F)cccc3)cc2)CC1
• Canonical SMILES: Cn1nc(c(c1)CNC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C24H28FN5O/c1-17-18(16-29(2)28-17)15-26-19-11-13-30(14-12-19)21-9-7-20(8-10-21)27-24(31)22-5-3-4-6-23(22)25/h3-10,16,19,26H,11-15H2,1-2H3,(H,27,31)
• InChIKey: ZEYKYTPNBSUXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• IUPAC传统名: N-[4-(4-{[(1,3-dimethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• 别名: N-[4-(4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.164145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12411685
• LogD (pH = 7.4): 1.4479487
• Log P: 3.2433379
• 摩尔折射率: 134.5004 cm^3
• 极化性: 45.49644 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 2.46
• LOG S: -6.01
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6