3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide

• ChemBase编号: 456382
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2ccsc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)Nc1cscc1
• InChI: InChI=1S/C15H21N5O2S/c21-6-3-13-10-20(18-17-13)9-12-2-1-5-19(8-12)15(22)16-14-4-7-23-11-14/h4,7,10-12,21H,1-3,5-6,8-9H2,(H,16,22)
• InChIKey: FJRHONFRZYRBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}-N-(thiophen-3-yl)piperidine-1-carboxamide
• 别名: 3-{[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-3-thienyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.341435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0153596
• LogD (pH = 7.4): 1.015359
• Log P: 1.0153638
• 摩尔折射率: 100.9906 cm^3
• 极化性: 33.307262 Å^3
• 极化表面积: 83.28 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: 2
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5