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

• ChemBase编号: 535324
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3oc(cc3)COC)CCCC2)cc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N4O3/c1-17-14-18(2)28(26-17)20-9-7-19(8-10-20)25-24(29)23-6-4-5-13-27(23)15-21-11-12-22(31-21)16-30-3/h7-12,14,23H,4-6,13,15-16H2,1-3H3,(H,25,29)
• InChIKey: IUEXDLMUQSAANG-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-(methoxymethyl)furan-2-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-{[5-(methoxymethyl)-2-furyl]methyl}-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8030249
• LogD (pH = 7.4): 3.056079
• Log P: 3.1620247
• 摩尔折射率: 122.7883 cm^3
• 极化性: 46.63801 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.24
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6