N-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 369642
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(F)cc1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c21-17-3-1-15(2-4-17)13-24-10-6-18(7-11-24)25-19(5-9-22-25)23-20(26)16-8-12-27-14-16/h1-5,9,16,18H,6-8,10-14H2,(H,23,26)
• InChIKey: KLPTWMNOIRZSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-{1-[1-(4-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.735716
• LogD (pH = 7.4): 1.0309442
• Log P: 1.754433
• 摩尔折射率: 113.3535 cm^3
• 极化性: 38.548367 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5