1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase编号: 825587
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCOc2ccccc2)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCOc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-22-15-13-21-19(22)11-10-17-7-5-6-14-23(17)20(24)12-16-25-18-8-3-2-4-9-18/h2-4,8-9,13,15,17H,5-7,10-12,14,16H2,1H3
• InChIKey: VJBYXUPYGPJFFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-3-phenoxypropan-1-one
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-(3-phenoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7761807
• LogD (pH = 7.4): 2.4711008
• Log P: 2.5096328
• 摩尔折射率: 97.9785 cm^3
• 极化性: 38.068214 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.87
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7