1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 775948
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(nnn(c1)C1CCN(c2ncc(cc2)Cl)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)c1ccc(cn1)Cl)CC
• InChI: InChI=1S/C17H23ClN6O/c1-3-22(4-2)17(25)15-12-24(21-20-15)14-7-9-23(10-8-14)16-6-5-13(18)11-19-16/h5-6,11-12,14H,3-4,7-10H2,1-2H3
• InChIKey: INQLTIACRSLHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(5-chloropyridin-2-yl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2824473
• LogD (pH = 7.4): 2.3159986
• Log P: 2.3164449
• 摩尔折射率: 110.2264 cm^3
• 极化性: 36.62993 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5