N-benzyl-2-{4-[4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]phenyl}acetamide

• ChemBase编号: 719044
• 分子式: C30H32FN5O
• 平均质量: 497.6063832
• 单一同位素质量: 497.25908889
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1c[nH]nc1c1ccc(cc1)F)NCc1ccccc1
• InChI: InChI=1S/C30H32FN5O/c31-26-10-8-24(9-11-26)30-25(21-34-35-30)20-32-27-14-16-36(17-15-27)28-12-6-22(7-13-28)18-29(37)33-19-23-4-2-1-3-5-23/h1-13,21,27,32H,14-20H2,(H,33,37)(H,34,35)
• InChIKey: IPJOWCFFHGRBQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480361
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5104903
• LogD (pH = 7.4): 2.5293398
• Log P: 4.7084374
• 摩尔折射率: 146.5627 cm^3
• 极化性: 56.650707 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 4.35
• LOG S: -6.47
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 9