N-[1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase编号: 551881
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(CC(C)C)cc1)NC(=O)C1CCCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)C
• InChI: InChI=1S/C25H36N4O/c1-19(2)17-20-7-9-21(10-8-20)18-28-15-12-23(13-16-28)29-24(11-14-26-29)27-25(30)22-5-3-4-6-22/h7-11,14,19,22-23H,3-6,12-13,15-18H2,1-2H3,(H,27,30)
• InChIKey: OWXLTPJSOPFIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopentanecarboxamide
• 别名: N-{1-[1-(4-isobutylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8269117
• LogD (pH = 7.4): 3.538188
• Log P: 4.837898
• 摩尔折射率: 134.5344 cm^3
• 极化性: 47.312344 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.96
• LOG S: -6.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6