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

• ChemBase编号: 426078
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccn1)COc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(17-28-20-9-2-1-3-10-20)25-13-6-7-18(15-25)22-24-12-14-26(22)16-19-8-4-5-11-23-19/h1-5,8-12,14,18H,6-7,13,15-17H2
• InChIKey: IWXXWQTZWXJBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-phenoxy-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-({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): 1.4359618
• LogD (pH = 7.4): 2.1487832
• Log P: 2.1761203
• 摩尔折射率: 106.0893 cm^3
• 极化性: 41.23929 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