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

• ChemBase编号: 456873
• 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(NC(=O)C3CCCC3)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H32FN5O/c28-22-6-3-7-26(16-22)33-19-20(18-30-33)17-29-23-12-14-32(15-13-23)25-10-8-24(9-11-25)31-27(34)21-4-1-2-5-21/h3,6-11,16,18-19,21,23,29H,1-2,4-5,12-15,17H2,(H,31,34)
• InChIKey: DUENXLFYBHFLSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4828166
• LogD (pH = 7.4): 2.8509972
• Log P: 4.5846853
• 摩尔折射率: 135.2979 cm^3
• 极化性: 51.15011 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: 4.58
• LOG S: -7.35
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7