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

• ChemBase编号: 406752
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3oc(cc3)CC)CC2)cc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N4O2/c1-4-22-9-10-23(30-22)16-27-13-11-19(12-14-27)24(29)25-20-5-7-21(8-6-20)28-18(3)15-17(2)26-28/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,25,29)
• InChIKey: KEHJSHMVZBMKNB-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-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-ethyl-2-furyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84903467
• LogD (pH = 7.4): 2.6177025
• Log P: 3.6211355
• 摩尔折射率: 121.4274 cm^3
• 极化性: 45.87776 Å^3
• 极化表面积: 63.3 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: 4.18
• LOG S: -6.31
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5