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

• ChemBase编号: 403020
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-14-16(2)25(23-15)19-6-4-18(5-7-19)22-21(27)17-8-11-24(12-9-17)20(26)10-13-28-3/h4-7,14,17H,8-13H2,1-3H3,(H,22,27)
• InChIKey: AEUCRSQGWOHCIK-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-(3-methoxypropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methoxypropanoyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methoxypropanoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4028031
• LogD (pH = 7.4): 1.404101
• Log P: 1.4041176
• 摩尔折射率: 110.1742 cm^3
• 极化性: 41.714962 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.84
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5