(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(E)-2-phenylethenesulfonyl]piperidin-4-ol

• ChemBase编号: 680732
• 分子式: C18H27NO3S
• 平均质量: 337.47688
• 单一同位素质量: 337.17116473
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@](CC1)(O)C)CC(C)C)/C=C/c1ccccc1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)S(=O)(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C18H27NO3S/c1-15(2)13-17-14-19(11-10-18(17,3)20)23(21,22)12-9-16-7-5-4-6-8-16/h4-9,12,15,17,20H,10-11,13-14H2,1-3H3/b12-9+/t17-,18+/m0/s1
• InChIKey: LNVBGKVWOOYYNI-HZOVXUMNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(E)-2-phenylethenesulfonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[(E)-2-phenylethenesulfonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-{[(E)-2-phenylvinyl]sulfonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.703891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5017056
• LogD (pH = 7.4): 2.5017056
• Log P: 2.5017056
• 摩尔折射率: 94.3153 cm^3
• 极化性: 37.45462 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.66
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4