1-(furan-3-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 560414
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cocc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cocc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c25-20(17-4-2-9-23(14-17)13-16-7-11-26-15-16)22-18-5-1-6-19(12-18)24-10-3-8-21-24/h1,3,5-8,10-12,15,17H,2,4,9,13-14H2,(H,22,25)
• InChIKey: PCUPICNIJGNSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-3-ylmethyl)-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-furylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04590864
• LogD (pH = 7.4): 1.7103357
• Log P: 2.8040266
• 摩尔折射率: 101.981 cm^3
• 极化性: 38.7446 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: 3.42
• LOG S: -3.76
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5