(3R,4R)-1-({3-[(diethylamino)methyl]-4-methoxyphenyl}methyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 581303
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)CN(CC)CC)O)CCC(CC1)O
• Canonical SMILES: CCN(Cc1cc(ccc1OC)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)CC
• InChI: InChI=1S/C23H39N3O3/c1-4-24(5-2)16-19-14-18(6-7-23(19)29-3)15-25-11-10-21(22(28)17-25)26-12-8-20(27)9-13-26/h6-7,14,20-22,27-28H,4-5,8-13,15-17H2,1-3H3/t21-,22-/m1/s1
• InChIKey: MIQBHJJRQDLVFR-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9971037
• LogD (pH = 7.4): -2.1193428
• Log P: 1.066555
• 摩尔折射率: 119.3763 cm^3
• 极化性: 46.667217 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -0.89
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 4