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

• ChemBase编号: 522022
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C21H24N4O3/c26-14-19-5-4-18(28-19)13-25-10-7-15(8-11-25)21(27)23-17-3-1-2-16(12-17)20-6-9-22-24-20/h1-6,9,12,15,26H,7-8,10-11,13-14H2,(H,22,24)(H,23,27)
• InChIKey: SBKIEKUAKJIGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.927251
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0357027
• LogD (pH = 7.4): 0.7353661
• Log P: 1.5063636
• 摩尔折射率: 109.0453 cm^3
• 极化性: 41.870827 Å^3
• 极化表面积: 94.39 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: 3
• Log P: 1.5
• LOG S: -4.14
• 极化表面积: 94.39 Å^2
• 可自由旋转的化学键: 6