1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 359117
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O3/c1-22-11-9-21-19(22)8-6-16-4-2-3-10-23(16)20(24)15-5-7-17-18(14-15)26-13-12-25-17/h5,7,9,11,14,16H,2-4,6,8,10,12-13H2,1H3
• InChIKey: ZSTXUIQDKHCOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3895713
• LogD (pH = 7.4): 2.0844913
• Log P: 2.1230235
• 摩尔折射率: 98.9449 cm^3
• 极化性: 37.809875 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4