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

• ChemBase编号: 424780
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1[nH]c(cc1CNC(=O)C1CCN(Cc2occc2)CC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O3/c1-23-12-15-9-14(19-20-15)10-18-17(22)13-4-6-21(7-5-13)11-16-3-2-8-24-16/h2-3,8-9,13H,4-7,10-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: YSWKXSYXJKXOIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.774685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.360778
• LogD (pH = 7.4): -0.58990026
• Log P: 0.3706402
• 摩尔折射率: 91.3148 cm^3
• 极化性: 34.727386 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.74
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 7