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

• ChemBase编号: 740708
• 分子式: C24H41N3O5
• 平均质量: 451.59944
• 单一同位素质量: 451.30462143
• SMILES: N1(C(CNCc2cc(c(OCC(CN3CCC(CC3)O)O)cc2)OC)(C)C)CCOCC1
• Canonical SMILES: COc1cc(CNCC(N2CCOCC2)(C)C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H41N3O5/c1-24(2,27-10-12-31-13-11-27)18-25-15-19-4-5-22(23(14-19)30-3)32-17-21(29)16-26-8-6-20(28)7-9-26/h4-5,14,20-21,25,28-29H,6-13,15-18H2,1-3H3
• InChIKey: JBQMZIFEERVVOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045739
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.510729
• LogD (pH = 7.4): -2.4677067
• Log P: 0.41991705
• 摩尔折射率: 126.0889 cm^3
• 极化性: 49.88431 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.63
• LOG S: -0.79
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 10