(4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 711719
• 分子式: C17H25ClFNO3
• 平均质量: 345.8367032
• 单一同位素质量: 345.15069957
• SMILES: C1([C@](CCN(C1)Cc1cc(c(c(c1)Cl)OC)F)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C17H25ClFNO3/c1-16(2)10-20(6-5-17(16,21)11-22-3)9-12-7-13(18)15(23-4)14(19)8-12/h7-8,21H,5-6,9-11H2,1-4H3/t17-/m1/s1
• InChIKey: GCAPUKFRSOQERI-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1029049
• LogD (pH = 7.4): 2.5066645
• Log P: 2.670246
• 摩尔折射率: 89.5018 cm^3
• 极化性: 34.967144 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.38
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5