3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 633323
• 分子式: C17H23NO5S
• 平均质量: 353.43322
• 单一同位素质量: 353.12969384
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H23NO5S/c19-12-17(21)4-6-18(7-5-17)16(20)3-10-24-13-1-2-14-15(11-13)23-9-8-22-14/h1-2,11,19,21H,3-10,12H2
• InChIKey: VBGPFWJXHZXALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0820507
• LogD (pH = 7.4): -0.0820508
• Log P: -0.08205063
• 摩尔折射率: 92.1293 cm^3
• 极化性: 36.02349 Å^3
• 极化表面积: 79.23 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5