3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 598864
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: S(=O)(=O)(c1c(onc1)C)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1oncc1S(=O)(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O5S/c1-13-17(10-19-25-13)26(21,22)20-7-3-6-18(2,11-20)9-14-4-5-15-16(8-14)24-12-23-15/h4-5,8,10H,3,6-7,9,11-12H2,1-2H3
• InChIKey: WPSVVKHTNCYLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(5-methyl-1,2-oxazol-4-ylsulfonyl)piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(5-methylisoxazol-4-yl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3856812
• LogD (pH = 7.4): 2.3856814
• Log P: 2.3856814
• 摩尔折射率: 96.0756 cm^3
• 极化性: 37.65982 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.22
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 3