N-[2-(1-methylpiperidin-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 640763
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C17H23N5O/c1-21-11-5-6-14(13-21)9-10-18-17(23)16-12-19-20-22(16)15-7-3-2-4-8-15/h2-4,7-8,12,14H,5-6,9-11,13H2,1H3,(H,18,23)
• InChIKey: LFGPWELLUMHGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2727585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7540998
• LogD (pH = 7.4): -0.39678073
• Log P: 1.6044815
• 摩尔折射率: 91.4994 cm^3
• 极化性: 34.89607 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.91
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5