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

• ChemBase编号: 451681
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(oc(c(c1)C)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1oc(c(c1)C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-16-12-21(28-17(16)2)15-25-10-4-6-18(14-25)22(27)24-19-7-3-8-20(13-19)26-11-5-9-23-26/h3,5,7-9,11-13,18H,4,6,10,14-15H2,1-2H3,(H,24,27)
• InChIKey: KEJHDUALNDKNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.757224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41889998
• LogD (pH = 7.4): 2.1273298
• Log P: 3.4370105
• 摩尔折射率: 112.0494 cm^3
• 极化性: 42.275097 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.4
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5