(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 315956
• 分子式: C20H27NO2S
• 平均质量: 345.49888
• 单一同位素质量: 345.17625011
• SMILES: s1c(ccc1CN1CC([C@](CC1)(O)COC)(C)C)c1ccccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C20H27NO2S/c1-19(2)14-21(12-11-20(19,22)15-23-3)13-17-9-10-18(24-17)16-7-5-4-6-8-16/h4-10,22H,11-15H2,1-3H3/t20-/m1/s1
• InChIKey: JRKFJAIQCDNEGW-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[(5-phenyl-2-thienyl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43627825
• LogD (pH = 7.4): 2.028957
• Log P: 3.6379833
• 摩尔折射率: 99.8276 cm^3
• 极化性: 40.477325 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 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: -3.71
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5