1-{2-hydroxy-3-[4-methoxy-2-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 330446
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: o1c(ccc1C)CNCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CNCc1ccc(o1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H32N2O5/c1-16-3-4-21(29-16)13-23-12-17-11-20(27-2)5-6-22(17)28-15-19(26)14-24-9-7-18(25)8-10-24/h3-6,11,18-19,23,25-26H,7-10,12-15H2,1-2H3
• InChIKey: UZBWGIWWNZOGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[4-methoxy-2-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[4-methoxy-2-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[4-methoxy-2-({[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.480134
• LogD (pH = 7.4): -0.22283027
• Log P: 0.9069024
• 摩尔折射率: 112.0915 cm^3
• 极化性: 43.726643 Å^3
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.09
• 极化表面积: 87.33 Å^2
• 可自由旋转的化学键: 9