4-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 794460
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S1(=O)(=O)CCN(C(=O)c2noc(c2)CN2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H21N3O5S/c18-11-1-3-16(4-2-11)10-12-9-13(15-22-12)14(19)17-5-7-23(20,21)8-6-17/h9,11,18H,1-8,10H2
• InChIKey: QJFGLOHHXPRMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 1-({3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.424001
• LogD (pH = 7.4): -2.1436057
• Log P: -2.1385517
• 摩尔折射率: 83.7461 cm^3
• 极化性: 32.60453 Å^3
• 极化表面积: 103.95 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: 7
• 质子供体: 1
• Log P: -4.39
• LOG S: 0.46
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3