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

• ChemBase编号: 790815
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c([nH]nc1C)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1[nH]nc(n1)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-14-21-19(24-23-14)13-25-9-7-15(8-10-25)20(26)22-17-5-2-4-16(12-17)18-6-3-11-27-18/h2-6,11-12,15H,7-10,13H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: GCWYOQNPWWNAAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.537597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4401208
• LogD (pH = 7.4): 2.4237413
• Log P: 2.5086443
• 摩尔折射率: 105.5999 cm^3
• 极化性: 40.307762 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 2.19
• LOG S: -3.73
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5