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

• ChemBase编号: 542777
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC2)CC(C)C)cc1
• Canonical SMILES: CC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)14-24-11-9-18(10-12-24)21(26)22-19-5-7-20(8-6-19)25-17(4)13-16(3)23-25/h5-8,13,15,18H,9-12,14H2,1-4H3,(H,22,26)
• InChIKey: DPZOZIPWCNAPAQ-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-methylpropyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-isobutyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07993807
• LogD (pH = 7.4): 0.9903424
• Log P: 3.3586352
• 摩尔折射率: 108.4944 cm^3
• 极化性: 41.3535 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4