(3R,4R)-1-(2-fluorobenzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 770798
• 分子式: C17H24FNO4S
• 平均质量: 357.4401632
• 单一同位素质量: 357.14100747
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c(F)cccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C17H24FNO4S/c1-13-12-19(24(21,22)16-5-3-2-4-15(16)18)9-8-17(13,20)14-6-10-23-11-7-14/h2-5,13-14,20H,6-12H2,1H3/t13-,17+/m1/s1
• InChIKey: ALVVKAYPJONOQD-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-fluorobenzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-fluorobenzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2-fluorophenyl)sulfonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.26812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3122693
• LogD (pH = 7.4): 1.3122693
• Log P: 1.3122693
• 摩尔折射率: 89.5495 cm^3
• 极化性: 35.456184 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2