(4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 507985
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: C1([C@](CCN(C1)Cc1c(OC2CCCC2)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C21H33NO3/c1-20(2)15-22(13-12-21(20,23)16-24-3)14-17-8-4-7-11-19(17)25-18-9-5-6-10-18/h4,7-8,11,18,23H,5-6,9-10,12-16H2,1-3H3/t21-/m1/s1
• InChIKey: KYNAPFFPCDVLGI-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[2-(cyclopentyloxy)benzyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.5484085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.659427
• LogD (pH = 7.4): 2.4334326
• Log P: 3.278201
• 摩尔折射率: 100.8938 cm^3
• 极化性: 40.007107 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.58
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6