1-{2-hydroxy-3-[4-methoxy-2-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 535658
• 分子式: C22H38N2O5
• 平均质量: 410.54752
• 单一同位素质量: 410.27807233
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCCCOC(C)C
• Canonical SMILES: COc1ccc(c(c1)CNCCCOC(C)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H38N2O5/c1-17(2)28-12-4-9-23-14-18-13-21(27-3)5-6-22(18)29-16-20(26)15-24-10-7-19(25)8-11-24/h5-6,13,17,19-20,23,25-26H,4,7-12,14-16H2,1-3H3
• InChIKey: QHWULONEBMNOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[4-methoxy-2-({[3-(propan-2-yloxy)propyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(2-{[(3-isopropoxypropyl)amino]methyl}-4-methoxyphenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(2-{[(3-isopropoxypropyl)amino]methyl}-4-methoxyphenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045884
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.0228295
• LogD (pH = 7.4): -1.7888212
• Log P: 0.7089885
• 摩尔折射率: 115.0146 cm^3
• 极化性: 45.400097 Å^3
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.06
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 11