(3R,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 605554
• 分子式: C16H25NO4
• 平均质量: 295.374
• 单一同位素质量: 295.17835829
• SMILES: N1(C[C@@H]([C@H](CC1)CO)O)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC[C@@H]([C@H](C1)O)CO
• InChI: InChI=1S/C16H25NO4/c1-20-11-14-7-12(3-4-16(14)21-2)8-17-6-5-13(10-18)15(19)9-17/h3-4,7,13,15,18-19H,5-6,8-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: WBDSZCLGGLTSEK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.002677
• LogD (pH = 7.4): -0.2508393
• Log P: 0.3780615
• 摩尔折射率: 82.436 cm^3
• 极化性: 32.143845 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -0.52
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6