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

• ChemBase编号: 846474
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C(C)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)21(27)24-12-6-5-7-19(24)20(26)22-17-8-10-18(11-9-17)25-16(4)13-15(3)23-25/h8-11,13-14,19H,5-7,12H2,1-4H3,(H,22,26)
• InChIKey: HABKCJXFNNNFJM-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-(2-methylpropanoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-isobutyrylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.35236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.050629
• LogD (pH = 7.4): 3.0519269
• Log P: 3.0519435
• 摩尔折射率: 107.8128 cm^3
• 极化性: 41.018105 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4