N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 377668
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)C3OCCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H28N4O3/c1-15-14-16(2)26(24-15)19-7-5-18(6-8-19)23-21(27)17-9-11-25(12-10-17)22(28)20-4-3-13-29-20/h5-8,14,17,20H,3-4,9-13H2,1-2H3,(H,23,27)
• InChIKey: PQWVWQUKMUIOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7835442
• LogD (pH = 7.4): 1.784842
• Log P: 1.7848586
• 摩尔折射率: 112.7611 cm^3
• 极化性: 42.829224 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: 1.7
• LOG S: -4.8
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4