(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-ol

• ChemBase编号: 557046
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)OC
• InChI: InChI=1S/C20H32N2O5/c1-25-18-11-20(27-3)19(26-2)10-14(18)12-21-7-6-16(17(24)13-21)22-8-4-15(23)5-9-22/h10-11,15-17,23-24H,4-9,12-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: GUJKLRSJDGGYKP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(2,4,5-trimethoxybenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• 极化性: 40.984467 Å^3
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.177847
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5972152
• LogD (pH = 7.4): -1.7861189
• Log P: 0.096199825
• 摩尔折射率: 104.2628 cm^3

Provided by Chembridge

• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.01