(3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 434367
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: c1(c(c(c(cc1)OCC)C)OCC)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CC[C@@H]([C@@H](C1)O)CO
• InChI: InChI=1S/C18H29NO4/c1-4-22-17-7-6-14(18(13(17)3)23-5-2)10-19-9-8-15(12-20)16(21)11-19/h6-7,15-16,20-21H,4-5,8-12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: OEDLOCVWMCWPLX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(2,4-diethoxy-3-methylphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(2,4-diethoxy-3-methylbenzyl)-4-(hydroxymethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.451211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5932889
• LogD (pH = 7.4): 1.1070901
• Log P: 1.5716509
• 摩尔折射率: 91.8705 cm^3
• 极化性: 35.737873 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: 1.78
• LOG S: -2.07
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7