1-{2-hydroxy-3-[4-({[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}methyl)-2-methoxyphenoxy]propyl}piperidin-4-ol

• ChemBase编号: 844486
• 分子式: C24H38N2O5
• 平均质量: 434.56892
• 单一同位素质量: 434.27807233
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(O)(CC=C)CC=C)OC)O)CCC(CC1)O
• Canonical SMILES: C=CCC(CC=C)(CNCc1ccc(c(c1)OC)OCC(CN1CCC(CC1)O)O)O
• InChI: InChI=1S/C24H38N2O5/c1-4-10-24(29,11-5-2)18-25-15-19-6-7-22(23(14-19)30-3)31-17-21(28)16-26-12-8-20(27)9-13-26/h4-7,14,20-21,25,27-29H,1-2,8-13,15-18H2,3H3
• InChIKey: DXHBEDXRLVHWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[4-({[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}methyl)-2-methoxyphenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[4-({[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}methyl)-2-methoxyphenoxy]propyl}piperidin-4-ol
• 别名: 1-[3-(4-{[(2-allyl-2-hydroxy-4-penten-1-yl)amino]methyl}-2-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.849606
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.520646
• LogD (pH = 7.4): -1.5585405
• Log P: 1.2558771
• 摩尔折射率: 123.6258 cm^3
• 极化性: 48.526302 Å^3
• 极化表面积: 94.42 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 0.82
• LOG S: -1.98
• 极化表面积: 94.42 Å^2
• 可自由旋转的化学键: 13