(3R,4R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 831650
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)O)OCC)O)CCC(CC1)O
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H30N2O4/c1-2-25-19-11-14(3-4-17(19)23)12-20-8-7-16(18(24)13-20)21-9-5-15(22)6-10-21/h3-4,11,15-16,18,22-24H,2,5-10,12-13H2,1H3/t16-,18-/m1/s1
• InChIKey: DUUZZWQBVSIIKG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(3-ethoxy-4-hydroxybenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 10.021875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5346522
• LogD (pH = 7.4): -1.4716632
• Log P: 0.04122648
• 摩尔折射率: 98.0659 cm^3
• 极化性: 38.385075 Å^3
• 极化表面积: 76.4 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: 6
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.34
• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 3