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

• ChemBase编号: 688179
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2c(C)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)COc1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-18-5-2-3-7-21(18)29-17-22(28)26-12-8-20(9-13-26)23-25-11-14-27(23)16-19-6-4-10-24-15-19/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3
• InChIKey: DSOMYNNYZSBYCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.585823
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6233985
• LogD (pH = 7.4): 2.4213295
• Log P: 2.4521625
• 摩尔折射率: 111.8067 cm^3
• 极化性: 43.003777 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: 1.96
• LOG S: -2.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6