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

• ChemBase编号: 744965
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H26N4O3/c1-15-2-4-16(5-3-15)21(27)24-11-7-18(8-12-24)25-19(6-10-22-25)23-20(26)17-9-13-28-14-17/h2-6,10,17-18H,7-9,11-14H2,1H3,(H,23,26)
• InChIKey: JMLSCIFKKJDTPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4816741
• LogD (pH = 7.4): 1.4817468
• Log P: 1.4817481
• 摩尔折射率: 118.5074 cm^3
• 极化性: 40.197815 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -5.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4