4-[4-({[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}amino)piperidin-1-yl]-N-cyclopentylbenzamide

• ChemBase编号: 553716
• 分子式: C27H32ClN5O
• 平均质量: 478.02888
• 单一同位素质量: 477.22953835
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H32ClN5O/c28-22-9-5-19(6-10-22)26-21(18-30-32-26)17-29-23-13-15-33(16-14-23)25-11-7-20(8-12-25)27(34)31-24-3-1-2-4-24/h5-12,18,23-24,29H,1-4,13-17H2,(H,30,32)(H,31,34)
• InChIKey: XYBLOYBHQKWZSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455137
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6318471
• LogD (pH = 7.4): 2.6409678
• Log P: 4.819844
• 摩尔折射率: 138.9003 cm^3
• 极化性: 53.842216 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: 4.73
• LOG S: -6.79
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7