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

• ChemBase编号: 774878
• 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)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCCn1cncn1
• InChI: InChI=1S/C19H24N6O/c1-14-4-2-5-16-18(14)23-19(22-16)15-7-10-24(11-8-15)17(26)6-3-9-25-13-20-12-21-25/h2,4-5,12-13,15H,3,6-11H2,1H3,(H,22,23)
• InChIKey: ZUFQVYAVIZEKML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1954079
• LogD (pH = 7.4): 1.5438735
• Log P: 1.5510994
• 摩尔折射率: 111.4787 cm^3
• 极化性: 38.978493 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.43
• LOG S: -2.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5