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

• ChemBase编号: 573807
• 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)COc2ccccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)COc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(17-28-20-4-2-1-3-5-20)25-13-8-19(9-14-25)22-24-12-15-26(22)16-18-6-10-23-11-7-18/h1-7,10-12,15,19H,8-9,13-14,16-17H2
• InChIKey: KMUWJWTUBYSSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-phenoxy-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-({2-[1-(phenoxyacetyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 16.586283
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0090624
• LogD (pH = 7.4): 1.9054538
• Log P: 1.938741
• 摩尔折射率: 106.7655 cm^3
• 极化性: 41.23687 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: 1.5
• LOG S: -1.93
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6