(3R,4R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 767228
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(CN2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)O
• InChI: InChI=1S/C18H28N2O4/c1-24-18-4-2-3-16(22)14(18)11-19-8-7-15(17(23)12-19)20-9-5-13(21)6-10-20/h2-4,13,15,17,21-23H,5-12H2,1H3/t15-,17-/m1/s1
• InChIKey: QWXHSGTUEQRWMW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(2-hydroxy-6-methoxybenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 8.491469
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.356352
• LogD (pH = 7.4): -1.8355721
• Log P: -0.8538999
• 摩尔折射率: 93.3173 cm^3
• 极化性: 36.545208 Å^3
• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.06
• LOG S: -0.72
• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 3