2-chloro-4-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 373586
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: n1c(n(nc1c1cc(c(C(=O)N)cc1)Cl)C)N1CCCCC1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C15H18ClN5O/c1-20-15(21-7-3-2-4-8-21)18-14(19-20)10-5-6-11(13(17)22)12(16)9-10/h5-6,9H,2-4,7-8H2,1H3,(H2,17,22)
• InChIKey: NCWBTVJDIJTGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 2-chloro-4-[1-methyl-5-(piperidin-1-yl)-1,2,4-triazol-3-yl]benzamide
• 别名: 2-chloro-4-(1-methyl-5-piperidin-1-yl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.597409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0558057
• LogD (pH = 7.4): 3.0558887
• Log P: 3.0558915
• 摩尔折射率: 109.4737 cm^3
• 极化性: 32.645935 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.01
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3