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

• ChemBase编号: 753359
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(n[nH]c1CNC(=O)C1CCN(Cc2occc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-20(16-8-10-25(11-9-16)14-17-7-4-12-27-17)21-13-18-22-19(24-23-18)15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H,21,26)(H,22,23,24)
• InChIKey: LYATVSULVIZOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8610806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37344998
• LogD (pH = 7.4): 1.3350497
• Log P: 1.631256
• 摩尔折射率: 114.3046 cm^3
• 极化性: 39.72002 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6