(3R,4R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 492323
• 分子式: C20H33NO3S
• 平均质量: 367.54592
• 单一同位素质量: 367.21811492
• SMILES: c1(oc(cc1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)SC1CCCCC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C20H33NO3S/c1-16-14-21(12-10-20(16,22)11-13-23-2)15-17-8-9-19(24-17)25-18-6-4-3-5-7-18/h8-9,16,18,22H,3-7,10-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: QUCXXQRNAMLVRT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-{[5-(cyclohexylthio)-2-furyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55212474
• LogD (pH = 7.4): 2.3161585
• Log P: 3.018248
• 摩尔折射率: 104.0556 cm^3
• 极化性: 41.099354 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.78
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7