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

• ChemBase编号: 588637
• 分子式: C19H31NO4
• 平均质量: 337.45374
• 单一同位素质量: 337.22530848
• SMILES: C1([C@](CCN(C1)Cc1cc(c(cc1)OCC)CO)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C19H31NO4/c1-5-24-17-7-6-15(10-16(17)12-21)11-20-9-8-19(22,14-23-4)18(2,3)13-20/h6-7,10,21-22H,5,8-9,11-14H2,1-4H3/t19-/m1/s1
• InChIKey: WSAKUAKIIHNAFR-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.16795
• LogD (pH = 7.4): 0.6055034
• Log P: 1.5129575
• 摩尔折射率: 96.0451 cm^3
• 极化性: 37.663097 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.67
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7