1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 681324
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C1(CCN(CC1)Cc1ccc(n2cncc2)cc1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1ccc(cc1)n1cncc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-19(27)23(21-5-3-2-4-6-21)11-14-25(15-12-23)17-20-7-9-22(10-8-20)26-16-13-24-18-26/h2-10,13,16,18H,11-12,14-15,17H2,1H3
• InChIKey: IMRYVNGWXRGLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[4-(imidazol-1-yl)phenyl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-{1-[4-(1H-imidazol-1-yl)benzyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.55898
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3422194
• LogD (pH = 7.4): 2.4911928
• Log P: 3.7703614
• 摩尔折射率: 119.0781 cm^3
• 极化性: 42.656948 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5