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

• ChemBase编号: 331459
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2C)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-14-5-2-8-17-19(14)23-20(22-17)16-7-4-10-24(13-16)18(25)11-15-6-3-9-21-12-15/h2-3,5-6,8-9,12,16H,4,7,10-11,13H2,1H3,(H,22,23)
• InChIKey: XJZLSQHAXLGYCX-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]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 4-methyl-2-[1-(3-pyridinylacetyl)-3-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9593195
• LogD (pH = 7.4): 2.3741324
• Log P: 2.382085
• 摩尔折射率: 96.8589 cm^3
• 极化性: 38.487114 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3