1-(furan-2-ylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 433844
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(cc([nH]1)CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-21(17-8-4-10-25(14-17)15-19-9-5-11-27-19)22-13-18-12-20(24-23-18)16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2,(H,22,26)(H,23,24)
• InChIKey: QWHRDDGMYXCEHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.083732
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36338687
• LogD (pH = 7.4): 1.3642207
• Log P: 2.6023748
• 摩尔折射率: 104.8801 cm^3
• 极化性: 41.281326 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.6
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6