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

• ChemBase编号: 690813
• 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)Cc2c(OC)cccc2)CC1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H26N4O2/c1-29-21-5-3-2-4-20(21)16-22(28)26-13-8-19(9-14-26)23-25-12-15-27(23)17-18-6-10-24-11-7-18/h2-7,10-12,15,19H,8-9,13-14,16-17H2,1H3
• InChIKey: CJVTWQXVEPQLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1688274
• LogD (pH = 7.4): 2.0652187
• Log P: 2.098506
• 摩尔折射率: 111.9885 cm^3
• 极化性: 43.075333 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: 1.78
• LOG S: -2.27
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6