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

• ChemBase编号: 635327
• 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(Cc3c(c(OC)ccc3)OC)CC2)O)CCC(CC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H30N2O4/c1-24-18-5-3-4-14(19(18)25-2)12-20-9-8-16(17(23)13-20)21-10-6-15(22)7-11-21/h3-5,15-17,22-23H,6-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: QWLNAUDEZGQGNO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6299675
• LogD (pH = 7.4): -1.6340288
• Log P: 0.25387108
• 摩尔折射率: 97.7996 cm^3
• 极化性: 38.45658 Å^3
• 极化表面积: 65.4 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: 2
• Log P: 0.34
• LOG S: -0.66
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 3