N-{1-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 652418
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(ncc1)C1CCN(CC(CO)(C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: OCC(CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-19(2,14-24)13-22-11-8-16(9-12-22)23-17(7-10-20-23)21-18(25)15-5-3-4-6-15/h7,10,15-16,24H,3-6,8-9,11-14H2,1-2H3,(H,21,25)
• InChIKey: FVZFVAUEBLJMOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(3-hydroxy-2,2-dimethylpropyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(3-hydroxy-2,2-dimethylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.431765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.458166
• LogD (pH = 7.4): 0.11306668
• Log P: 1.7653798
• 摩尔折射率: 111.047 cm^3
• 极化性: 38.41174 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.86
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6