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

• ChemBase编号: 570773
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: C1([C@](CCN(C1)Cc1c(CC)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccccc1CC
• InChI: InChI=1S/C18H29NO2/c1-5-15-8-6-7-9-16(15)12-19-11-10-18(20,14-21-4)17(2,3)13-19/h6-9,20H,5,10-14H2,1-4H3/t18-/m1/s1
• InChIKey: QDFSJTMKDVQCRU-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.548436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21428621
• LogD (pH = 7.4): 1.3231819
• Log P: 3.0391605
• 摩尔折射率: 87.6596 cm^3
• 极化性: 34.468502 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: 2.92
• LOG S: -2.81
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5