2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 512742
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(16-26-14-11-24-22(26)19-6-2-1-3-7-19)25-12-8-20(9-13-25)28-17-18-5-4-10-23-15-18/h1-7,10-11,14-15,20H,8-9,12-13,16-17H2
• InChIKey: MKUKMZGDCJPVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0670953
• LogD (pH = 7.4): 1.6700925
• Log P: 1.6896018
• 摩尔折射率: 117.6425 cm^3
• 极化性: 42.002087 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: 1.89
• LOG S: -2.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6