5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 337132
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1ncsc1
• Canonical SMILES: O=C1CCC(CN1CCc1cscn1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O3S/c1-19(9-14-2-3-16-17(8-14)24-13-23-16)6-4-18(22)21(11-19)7-5-15-10-25-12-20-15/h2-3,8,10,12H,4-7,9,11,13H2,1H3
• InChIKey: LJYOESJLEVZKHB-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-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1,3-thiazol-4-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7346768
• LogD (pH = 7.4): 2.734962
• Log P: 2.7349658
• 摩尔折射率: 95.0864 cm^3
• 极化性: 37.235317 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.42
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5