4-{2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 767154
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3CC(O)(CO)CCC3)cccc2)CC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c20-13-17(22)6-3-7-19(12-17)16(21)14-4-1-2-5-15(14)18-8-10-25(23,24)11-9-18/h1-2,4-5,20,22H,3,6-13H2
• InChIKey: ONUAPBNDFIMDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 1-[2-(1,1-dioxido-4-thiomorpholinyl)benzoyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9512327
• LogD (pH = 7.4): -0.9512322
• Log P: -0.9512319
• 摩尔折射率: 94.6456 cm^3
• 极化性: 36.759533 Å^3
• 极化表面积: 98.15 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: 2
• Log P: -3.03
• LOG S: -0.61
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3