1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2,2-diphenylethan-1-one

• ChemBase编号: 395089
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N1CCC(c2n(ccn2)C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C23H25N3O/c1-25-17-14-24-22(25)20-12-15-26(16-13-20)23(27)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,17,20-21H,12-13,15-16H2,1H3
• InChIKey: LRBXVZUDDYJOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2,2-diphenylethan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2,2-diphenylethanone
• 别名: 1-(diphenylacetyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7302766
• LogD (pH = 7.4): 3.3935335
• Log P: 3.4261668
• 摩尔折射率: 107.7391 cm^3
• 极化性: 41.474754 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: 3.25
• LOG S: -4.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4