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

• ChemBase编号: 821798
• 分子式: C23H33N3O5
• 平均质量: 431.52522
• 单一同位素质量: 431.24202117
• SMILES: N1(CC(COc2c(cc(cc2)CNCCOc2cnccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCOc2cccnc2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H33N3O5/c1-29-23-13-18(14-25-9-12-30-21-3-2-8-24-15-21)4-5-22(23)31-17-20(28)16-26-10-6-19(27)7-11-26/h2-5,8,13,15,19-20,25,27-28H,6-7,9-12,14,16-17H2,1H3
• InChIKey: YLXZGJUPOCJOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0457325
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -5.3695087
• LogD (pH = 7.4): -2.0597236
• Log P: 0.34899846
• 摩尔折射率: 118.3336 cm^3
• 极化性: 46.72158 Å^3
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.88
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 11