N-benzyl-2-{4-[4-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 829759
• 分子式: C30H32FN5O
• 平均质量: 497.6063832
• 单一同位素质量: 497.25908889
• SMILES: n1(ncc(c1)CNC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)c1ccc(cc1)F)NCc1ccccc1
• InChI: InChI=1S/C30H32FN5O/c31-26-8-12-29(13-9-26)36-22-25(21-34-36)20-32-27-14-16-35(17-15-27)28-10-6-23(7-11-28)18-30(37)33-19-24-4-2-1-3-5-24/h1-13,21-22,27,32H,14-20H2,(H,33,37)
• InChIKey: XPJCWZWDIVGRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{4-[4-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• IUPAC传统名: N-benzyl-2-{4-[4-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide
• 别名: N-benzyl-2-{4-[4-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-1-piperidinyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.764981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3505427
• LogD (pH = 7.4): 2.723185
• Log P: 4.4569964
• 摩尔折射率: 146.4728 cm^3
• 极化性: 55.962784 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.66
• LOG S: -7.56
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9