3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 777383
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2nc([nH]n2)C)CC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H24N6O/c1-12-4-3-5-15-18(12)22-19(21-15)14-8-10-25(11-9-14)17(26)7-6-16-20-13(2)23-24-16/h3-5,14H,6-11H2,1-2H3,(H,21,22)(H,20,23,24)
• InChIKey: ZGHYBFOQJGKYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 4-methyl-2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.131077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7261971
• LogD (pH = 7.4): 2.0693889
• Log P: 2.0844095
• 摩尔折射率: 100.6821 cm^3
• 极化性: 38.898624 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4