1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 783649
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c21-19(26)16-8-4-10-24(11-16)20(27)18-13-25(23-22-18)12-15-7-3-6-14-5-1-2-9-17(14)15/h1-3,5-7,9,13,16H,4,8,10-12H2,(H2,21,26)
• InChIKey: HHWYYUDRGCAGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• 别名: 1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.520651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.840098
• LogD (pH = 7.4): 1.8400981
• Log P: 1.8400981
• 摩尔折射率: 112.9311 cm^3
• 极化性: 39.4835 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.43
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4