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

• ChemBase编号: 750955
• 分子式: C21H31NO3S
• 平均质量: 377.54074
• 单一同位素质量: 377.20246486
• SMILES: N1(C(=O)CCSCc2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCSCc1ccccc1
• InChI: InChI=1S/C21H31NO3S/c1-17-15-22(11-10-21(17,24)19-7-12-25-13-8-19)20(23)9-14-26-16-18-5-3-2-4-6-18/h2-6,17,19,24H,7-16H2,1H3/t17-,21+/m1/s1
• InChIKey: QNNLYFCBJPBLPK-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2388408
• LogD (pH = 7.4): 2.2388408
• Log P: 2.238841
• 摩尔折射率: 107.3261 cm^3
• 极化性: 42.074337 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6