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

• ChemBase编号: 539418
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1nc(cn1CC1CN(C(=O)Nc2ccsc2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1ccncc1)Nc1cscc1
• InChI: InChI=1S/C18H20N6OS/c25-18(20-16-5-9-26-13-16)23-8-1-2-14(10-23)11-24-12-17(21-22-24)15-3-6-19-7-4-15/h3-7,9,12-14H,1-2,8,10-11H2,(H,20,25)
• InChIKey: DGVAEHGTHNENPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.341721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2757618
• LogD (pH = 7.4): 2.2795784
• Log P: 2.279632
• 摩尔折射率: 112.6048 cm^3
• 极化性: 39.060516 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4