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

• ChemBase编号: 372193
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C3CCOCC3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1CCOCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H30N4O3/c1-16-15-17(2)27(25-16)20-8-6-19(7-9-20)24-22(28)21-5-3-4-12-26(21)23(29)18-10-13-30-14-11-18/h6-9,15,18,21H,3-5,10-14H2,1-2H3,(H,24,28)
• InChIKey: KZGWLQVXPYYEMZ-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-(oxane-4-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(oxane-4-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2281122
• LogD (pH = 7.4): 2.2294106
• Log P: 2.2294273
• 摩尔折射率: 117.3621 cm^3
• 极化性: 44.66873 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: 2.06
• LOG S: -5.53
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4