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

• ChemBase编号: 534716
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCN(C(=O)C(n2ncnc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C18H22N6O/c1-12-3-4-15-16(9-12)22-17(21-15)14-5-7-23(8-6-14)18(25)13(2)24-11-19-10-20-24/h3-4,9-11,13-14H,5-8H2,1-2H3,(H,21,22)
• InChIKey: LNLJITGIPBURFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1820166
• LogD (pH = 7.4): 1.5850701
• Log P: 1.5941898
• 摩尔折射率: 106.5182 cm^3
• 极化性: 37.13455 Å^3
• 极化表面积: 79.7 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: 1.6
• LOG S: -4.15
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3