1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 595031
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(noc(c1)C)C1N(Cc2cc3c(OCCO3)cc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N2O3/c1-13-10-15(19-23-13)16-4-2-3-7-20(16)12-14-5-6-17-18(11-14)22-9-8-21-17/h5-6,10-11,16H,2-4,7-9,12H2,1H3
• InChIKey: FXWOISHECKYQGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methylisoxazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5273288
• LogD (pH = 7.4): 2.7597861
• Log P: 2.8601491
• 摩尔折射率: 88.1275 cm^3
• 极化性: 33.820663 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.34
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3