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

• ChemBase编号: 575302
• 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)COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)COc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(17-28-20-8-2-1-3-9-20)25-12-5-7-19(16-25)22-24-11-13-26(22)15-18-6-4-10-23-14-18/h1-4,6,8-11,13-14,19H,5,7,12,15-17H2
• InChIKey: IGFJQEADGDNPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-phenoxy-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-({2-[1-(phenoxyacetyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 16.580116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2798266
• LogD (pH = 7.4): 2.065418
• Log P: 2.0946484
• 摩尔折射率: 106.6115 cm^3
• 极化性: 41.238407 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6