4-[(2-hydroxyethyl)sulfanyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase编号: 424816
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H20N2O3S/c17-7-8-20-11-3-1-10(2-4-11)14(19)16-12-5-6-15-9-13(12)18/h1-4,12-13,15,17-18H,5-9H2,(H,16,19)/t12-,13-/m1/s1
• InChIKey: CYBUVIZBLBAQEV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.125261
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.4777958
• LogD (pH = 7.4): -2.308335
• Log P: -0.3205446
• 摩尔折射率: 80.541 cm^3
• 极化性: 31.147615 Å^3
• 极化表面积: 81.59 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: 4
• Log P: 0.01
• LOG S: -2.68
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5