(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(5-methylthiophene-3-carbonyl)piperidin-4-ol

• ChemBase编号: 741164
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc(sc1)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1csc(c1)C
• InChI: InChI=1S/C15H23NO3S/c1-11-7-12(8-20-11)13(17)16-6-5-15(18,10-19-4)14(2,3)9-16/h7-8,18H,5-6,9-10H2,1-4H3/t15-/m1/s1
• InChIKey: UGRWSTAGLRAITB-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(5-methylthiophene-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(5-methylthiophene-3-carbonyl)piperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(5-methyl-3-thienyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8640687
• LogD (pH = 7.4): 1.8640686
• Log P: 1.864069
• 摩尔折射率: 80.5086 cm^3
• 极化性: 30.778887 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3