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

• ChemBase编号: 788497
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-16-23-19-6-2-3-7-20(19)25(16)14-21(26)24-11-8-18(9-12-24)27-15-17-5-4-10-22-13-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3
• InChIKey: XDRFYAYODLKDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-benzodiazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 2-methyl-1-{2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49420846
• LogD (pH = 7.4): 1.1713145
• Log P: 1.1926244
• 摩尔折射率: 102.9373 cm^3
• 极化性: 41.00281 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.38
• LOG S: -2.59
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5