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

• ChemBase编号: 558398
• 分子式: C28H34FN5O
• 平均质量: 475.6008632
• 单一同位素质量: 475.27473895
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC1CCN(c2cc(NC(=O)CC3CCCC3)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCc1c[nH]nc1c1ccc(cc1)F)CC1CCCC1
• InChI: InChI=1S/C28H34FN5O/c29-23-10-8-21(9-11-23)28-22(19-31-33-28)18-30-24-12-14-34(15-13-24)26-7-3-6-25(17-26)32-27(35)16-20-4-1-2-5-20/h3,6-11,17,19-20,24,30H,1-2,4-5,12-16,18H2,(H,31,33)(H,32,35)
• InChIKey: GCXQGMJAIXWQJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950482
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8343129
• LogD (pH = 7.4): 2.8457296
• Log P: 5.024728
• 摩尔折射率: 139.9629 cm^3
• 极化性: 53.67364 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.88
• LOG S: -6.63
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 8