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

• ChemBase编号: 835739
• 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)Cc2ccc(cc2)O)CC1)Cc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c27-20-5-3-17(4-6-20)14-21(28)25-11-7-19(8-12-25)22-24-10-13-26(22)16-18-2-1-9-23-15-18/h1-6,9-10,13,15,19,27H,7-8,11-12,14,16H2
• InChIKey: AVTXQOGRQBZQTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1238047
• LogD (pH = 7.4): 1.918342
• Log P: 1.9526119
• 摩尔折射率: 107.5062 cm^3
• 极化性: 41.163353 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