1-(3,3-diphenylpiperidin-1-yl)-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 428405
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1(c(ncc1)C)CC(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C23H25N3O/c1-19-24-14-16-25(19)17-22(27)26-15-8-13-23(18-26,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14,16H,8,13,15,17-18H2,1H3
• InChIKey: VYADILXWFODRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-(2-methylimidazol-1-yl)ethanone
• 别名: 1-[(2-methyl-1H-imidazol-1-yl)acetyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.177526
• LogD (pH = 7.4): 2.962466
• Log P: 3.1808572
• 摩尔折射率: 117.7465 cm^3
• 极化性: 41.47932 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4