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

• ChemBase编号: 722028
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N4O3/c1-15-3-4-17(13-16(15)2)22(28)25-10-6-19(7-11-25)26-20(5-9-23-26)24-21(27)18-8-12-29-14-18/h3-5,9,13,18-19H,6-8,10-12,14H2,1-2H3,(H,24,27)
• InChIKey: TXXDABPKUKNLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(3,4-dimethylbenzoyl)-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): 1.9950954
• LogD (pH = 7.4): 1.9951682
• Log P: 1.9951695
• 摩尔折射率: 123.5486 cm^3
• 极化性: 41.95882 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: 1.06
• LOG S: -5.83
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4