1-(2-hydroxy-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol

• ChemBase编号: 485540
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(C(CN(Cc2cc(OCC(CN3CCC(CC3)O)O)ccc2)CC1)(C)C)C
• Canonical SMILES: OC1CCN(CC1)CC(COc1cccc(c1)CN1CCN(C(C1)(C)C)C)O
• InChI: InChI=1S/C22H37N3O3/c1-22(2)17-25(12-11-23(22)3)14-18-5-4-6-21(13-18)28-16-20(27)15-24-9-7-19(26)8-10-24/h4-6,13,19-20,26-27H,7-12,14-17H2,1-3H3
• InChIKey: WWPBCIMLLVKFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• IUPAC传统名: 1-(2-hydroxy-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol
• 别名: 1-(2-hydroxy-3-{3-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8279963
• LogD (pH = 7.4): -1.4040699
• Log P: 1.0076118
• 摩尔折射率: 113.8769 cm^3
• 极化性: 44.828644 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.88
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 7