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

• ChemBase编号: 670383
• 分子式: C16H17ClN8O
• 平均质量: 372.81218
• 单一同位素质量: 372.12138488
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C16H17ClN8O/c17-13-6-12(3-4-14(13)25-10-18-8-21-25)22-16(26)24-5-1-2-11(7-24)15-19-9-20-23-15/h3-4,6,8-11H,1-2,5,7H2,(H,22,26)(H,19,20,23)
• InChIKey: LZBOZQBJVQAZCW-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]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.79753315
• LogD (pH = 7.4): 0.7965083
• Log P: 0.797859
• 摩尔折射率: 100.9856 cm^3
• 极化性: 36.657906 Å^3
• 极化表面积: 104.62 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: 2
• Log P: 0.63
• LOG S: -2.46
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 3