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

• ChemBase编号: 649921
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)COc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)cccc2C)COc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-14-4-2-6-17-19(14)23-20(22-17)15-7-10-24(11-8-15)18(25)13-26-16-5-3-9-21-12-16/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,23)
• InChIKey: RZIXHQZLFOVLJH-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]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 4-methyl-2-{1-[(pyridin-3-yloxy)acetyl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4876351
• LogD (pH = 7.4): 1.9006103
• Log P: 1.9087415
• 摩尔折射率: 98.2531 cm^3
• 极化性: 39.15175 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4