5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(propane-2-sulfonyl)ethyl]piperidin-2-one

• ChemBase编号: 784826
• 分子式: C19H27NO5S
• 平均质量: 381.48638
• 单一同位素质量: 381.16099397
• SMILES: S(=O)(=O)(CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C(C)C
• Canonical SMILES: O=C1CCC(CN1CCS(=O)(=O)C(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27NO5S/c1-14(2)26(22,23)9-8-20-12-19(3,7-6-18(20)21)11-15-4-5-16-17(10-15)25-13-24-16/h4-5,10,14H,6-9,11-13H2,1-3H3
• InChIKey: YRUDUYURAWEOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(propane-2-sulfonyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(propane-2-sulfonyl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(isopropylsulfonyl)ethyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.790669
• LogD (pH = 7.4): 1.7906692
• Log P: 1.7906692
• 摩尔折射率: 98.157 cm^3
• 极化性: 39.580734 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 6