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

• ChemBase编号: 354222
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)CCc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)CCc1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-15-3-2-4-18-20(15)24-21(23-18)17-9-13-25(14-10-17)19(26)6-5-16-7-11-22-12-8-16/h2-4,7-8,11-12,17H,5-6,9-10,13-14H2,1H3,(H,23,24)
• InChIKey: IFCCMUXJJZYUFL-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]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 4-methyl-2-{1-[3-(4-pyridinyl)propanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1987343
• LogD (pH = 7.4): 2.6617825
• Log P: 2.6707463
• 摩尔折射率: 101.6139 cm^3
• 极化性: 40.333393 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4