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

• ChemBase编号: 630366
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(c(cc2)F)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C23H25FN4O/c1-17-14-19(2-3-21(17)24)15-22(29)27-11-6-20(7-12-27)23-26-10-13-28(23)16-18-4-8-25-9-5-18/h2-5,8-10,13-14,20H,6-7,11-12,15-16H2,1H3
• InChIKey: ROVQTIXMVPXXQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.982622
• LogD (pH = 7.4): 2.8790133
• Log P: 2.9123006
• 摩尔折射率: 110.7829 cm^3
• 极化性: 41.97899 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.79
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5