1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase编号: 848525
• 分子式: C15H27NO5S
• 平均质量: 333.44358
• 单一同位素质量: 333.16099397
• SMILES: N1(C(=O)CCS(=O)(=O)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H27NO5S/c1-12-11-16(14(17)5-10-22(2,19)20)7-6-15(12,18)13-3-8-21-9-4-13/h12-13,18H,3-11H2,1-2H3/t12-,15+/m1/s1
• InChIKey: FUOPJVIOKGLEIY-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[3-(methylsulfonyl)propanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6504384
• LogD (pH = 7.4): -1.6504383
• Log P: -1.6504383
• 摩尔折射率: 84.1734 cm^3
• 极化性: 33.678776 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.02
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4