1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)ethan-1-one

• ChemBase编号: 499346
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(c(cc2)F)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccc1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C24H26FN3O/c1-18-15-20(7-8-22(18)25)16-23(29)27-12-9-21(10-13-27)24-26-11-14-28(24)17-19-5-3-2-4-6-19/h2-8,11,14-15,21H,9-10,12-13,16-17H2,1H3
• InChIKey: XXNUDWPUGXGMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(4-fluoro-3-methylphenyl)ethanone
• 别名: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(4-fluoro-3-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4686925
• LogD (pH = 7.4): 4.1018357
• Log P: 4.129973
• 摩尔折射率: 112.9398 cm^3
• 极化性: 42.87346 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5