1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 554025
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N1CC(c2n(ccn2)CC)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C20H27N3O/c1-4-22-14-12-21-18(22)16-9-8-13-23(15-16)19(24)20(2,3)17-10-6-5-7-11-17/h5-7,10-12,14,16H,4,8-9,13,15H2,1-3H3
• InChIKey: AYVSOPOILKVCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(2-methyl-2-phenylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6922715
• LogD (pH = 7.4): 3.332041
• Log P: 3.3610926
• 摩尔折射率: 96.7397 cm^3
• 极化性: 37.394592 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: 2.86
• LOG S: -4.02
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4