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

• ChemBase编号: 635640
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Nc2sccc2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1ccsc1)Nc1cccs1
• InChI: InChI=1S/C17H19N5OS2/c23-17(18-16-2-1-8-25-16)21-6-3-13(4-7-21)10-22-11-15(19-20-22)14-5-9-24-12-14/h1-2,5,8-9,11-13H,3-4,6-7,10H2,(H,18,23)
• InChIKey: CYEIERVGKHKQAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.713146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4021823
• LogD (pH = 7.4): 3.4019852
• Log P: 3.4021857
• 摩尔折射率: 111.1262 cm^3
• 极化性: 38.565067 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4