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

• ChemBase编号: 704797
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c27-20-7-1-4-17(12-20)13-21(28)25-10-3-6-19(16-25)22-24-9-11-26(22)15-18-5-2-8-23-14-18/h1-2,4-5,7-9,11-12,14,19,27H,3,6,10,13,15-16H2
• InChIKey: MNOAAIHIXYPWOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2936476
• LogD (pH = 7.4): 2.075352
• Log P: 2.1085193
• 摩尔折射率: 107.3522 cm^3
• 极化性: 41.16329 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: 1.18
• LOG S: -1.07
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5