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

• ChemBase编号: 344775
• 分子式: C24H22N4O2S
• 平均质量: 430.52208
• 单一同位素质量: 430.14634696
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C24H22N4O2S/c29-23(22-11-5-13-31-22)19-9-4-12-27(14-19)24(30)21-16-28(26-25-21)15-18-8-3-7-17-6-1-2-10-20(17)18/h1-3,5-8,10-11,13,16,19H,4,9,12,14-15H2
• InChIKey: JZGVWAMICJWSLC-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]-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.247425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3141613
• LogD (pH = 7.4): 4.3141613
• Log P: 4.3141613
• 摩尔折射率: 131.8159 cm^3
• 极化性: 46.588425 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 3.46
• LOG S: -5.06
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5