N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 610355
• 分子式: C16H17ClN8O
• 平均质量: 372.81218
• 单一同位素质量: 372.12138488
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1ccc(c(c1)Cl)n1ncnc1
• InChI: InChI=1S/C16H17ClN8O/c17-14-7-12(1-2-15(14)25-9-18-8-21-25)22-16(26)23-5-3-13(4-6-23)24-10-19-20-11-24/h1-2,7-11,13H,3-6H2,(H,22,26)
• InChIKey: RSJFVENBHQAEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-4-(1,2,4-triazol-4-yl)piperidine-1-carboxamide
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-4-(4H-1,2,4-triazol-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.113936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28238642
• LogD (pH = 7.4): 0.2827386
• Log P: 0.2827432
• 摩尔折射率: 101.3204 cm^3
• 极化性: 36.658005 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 3