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

• ChemBase编号: 653141
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)C)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O2/c1-16-2-4-17(5-3-16)14-24-11-7-19(8-12-24)25-20(6-10-22-25)23-21(26)18-9-13-27-15-18/h2-6,10,18-19H,7-9,11-15H2,1H3,(H,23,26)
• InChIKey: CMQYVTMREKHQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 118.1783 cm^3
• 极化性: 40.628746 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
• Acid pKa: 13.3842945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8972165
• LogD (pH = 7.4): 0.8094362
• Log P: 2.1251526

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.39