2-{1-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 865041
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: n1nc(cn1C1CCN(C(=O)c2sc(cc2)Cl)CC1)c1ncccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C17H16ClN5OS/c18-16-5-4-15(25-16)17(24)22-9-6-12(7-10-22)23-11-14(20-21-23)13-3-1-2-8-19-13/h1-5,8,11-12H,6-7,9-10H2
• InChIKey: GDWRZNRGGMWAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-{1-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-(1-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0122736
• LogD (pH = 7.4): 3.0122805
• Log P: 3.0122805
• 摩尔折射率: 106.8011 cm^3
• 极化性: 37.852097 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.18
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3