1-[3-(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: 521550
• 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)C1CN(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)CCCn1cncn1
• InChI: InChI=1S/C19H24N6O/c1-14-5-2-7-16-18(14)23-19(22-16)15-6-3-9-24(11-15)17(26)8-4-10-25-13-20-12-21-25/h2,5,7,12-13,15H,3-4,6,8-11H2,1H3,(H,22,23)
• InChIKey: DPRWGQJRJKJYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(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-[3-(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]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3650299
• LogD (pH = 7.4): 1.700198
• Log P: 1.7070069
• 摩尔折射率: 111.3247 cm^3
• 极化性: 38.978416 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: 1.47
• LOG S: -3.02
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5