(4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 781971
• 分子式: C16H23ClFNO2
• 平均质量: 315.8107232
• 单一同位素质量: 315.14013488
• SMILES: C1([C@](CCN(C1)Cc1c(cc(cc1)Cl)F)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C16H23ClFNO2/c1-15(2)10-19(7-6-16(15,20)11-21-3)9-12-4-5-13(17)8-14(12)18/h4-5,8,20H,6-7,9-11H2,1-3H3/t16-/m1/s1
• InChIKey: IESWCZISGAVNPO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(4-chloro-2-fluorobenzyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.205613
• LogD (pH = 7.4): 2.6456008
• Log P: 2.827917
• 摩尔折射率: 83.0386 cm^3
• 极化性: 32.40325 Å^3
• 极化表面积: 32.7 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: 2.13
• LOG S: -2.31
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4