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

• ChemBase编号: 362891
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H26N4O2/c1-18-4-6-21(7-5-18)29-17-22(28)26-13-2-3-20(16-26)23-25-12-14-27(23)15-19-8-10-24-11-9-19/h4-12,14,20H,2-3,13,15-17H2,1H3
• InChIKey: FQEYXUFFBBTMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methylphenoxy)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-[(2-{1-[(4-methylphenoxy)acetyl]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): 1.6924107
• LogD (pH = 7.4): 2.5763888
• Log P: 2.60807
• 摩尔折射率: 111.6527 cm^3
• 极化性: 43.00055 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: 2.01
• LOG S: -2.46
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6