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

• ChemBase编号: 646942
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H26N4O3/c1-28-16-20-11-10-19(29-20)15-25-13-3-2-5-21(25)22(27)24-17-6-8-18(9-7-17)26-14-4-12-23-26/h4,6-12,14,21H,2-3,5,13,15-16H2,1H3,(H,24,27)
• InChIKey: CLDGPIPYOYDIHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.725898
• Log P: 2.8310933
• 摩尔折射率: 113.0471 cm^3
• 极化性: 43.11398 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
• Acid pKa: 14.371176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4764773

Provided by Chembridge

• Log P: 3.51
• LOG S: -4.36
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1