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

• ChemBase编号: 736296
• 分子式: C27H32FN5O
• 平均质量: 461.5742832
• 单一同位素质量: 461.25908889
• SMILES: n1(ncc(c1)CNC1CCN(c2ccc(C(=O)NC3CCCC3)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H32FN5O/c28-22-4-3-7-26(16-22)33-19-20(18-30-33)17-29-23-12-14-32(15-13-23)25-10-8-21(9-11-25)27(34)31-24-5-1-2-6-24/h3-4,7-11,16,18-19,23-24,29H,1-2,5-6,12-15,17H2,(H,31,34)
• InChIKey: ZXSYMOLMSUYBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.010798
• LogD (pH = 7.4): 2.3734486
• Log P: 4.1070595
• 摩尔折射率: 134.222 cm^3
• 极化性: 50.943153 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -7.45
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7