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

• ChemBase编号: 844630
• 分子式: C27H32FN5O
• 平均质量: 461.5742832
• 单一同位素质量: 461.25908889
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C27H32FN5O/c28-22-7-5-19(6-8-22)26-21(18-30-32-26)17-29-23-13-15-33(16-14-23)25-11-9-24(10-12-25)31-27(34)20-3-1-2-4-20/h5-12,18,20,23,29H,1-4,13-17H2,(H,30,32)(H,31,34)
• InChIKey: OUFIDAOPKMZWMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468164
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6426399
• LogD (pH = 7.4): 2.6570878
• Log P: 4.8361263
• 摩尔折射率: 135.3878 cm^3
• 极化性: 51.829094 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.26
• LOG S: -6.28
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7