2-(2-hydroxyphenyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 828327
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2c(O)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cc1ccccc1O
• InChI: InChI=1S/C22H24N4O2/c27-20-6-2-1-5-19(20)14-21(28)25-11-7-18(8-12-25)22-24-10-13-26(22)16-17-4-3-9-23-15-17/h1-6,9-10,13,15,18,27H,7-8,11-12,14,16H2
• InChIKey: GWTUBIXANOMAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenyl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.28656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1237775
• LogD (pH = 7.4): 1.916204
• Log P: 1.9526119
• 摩尔折射率: 107.5062 cm^3
• 极化性: 41.16355 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.13
• LOG S: -1.03
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5