1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 571801
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H23N5O2/c1-13-2-3-15-16(10-13)23-17(22-15)11-26-12-18(25)24-8-4-14(5-9-24)19-20-6-7-21-19/h2-3,6-7,10,14H,4-5,8-9,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: UOFNZNOKMFYLMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 2-({2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}methyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.386112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23544617
• LogD (pH = 7.4): 1.0676686
• Log P: 1.1145583
• 摩尔折射率: 97.7957 cm^3
• 极化性: 38.71418 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5