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

• ChemBase编号: 832182
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: N1(CC(COc2cc(CN(CCC3CCOCC3)C)ccc2)O)CCC(CC1)O
• Canonical SMILES: CN(Cc1cccc(c1)OCC(CN1CCC(CC1)O)O)CCC1CCOCC1
• InChI: InChI=1S/C23H38N2O4/c1-24(10-5-19-8-13-28-14-9-19)16-20-3-2-4-23(15-20)29-18-22(27)17-25-11-6-21(26)7-12-25/h2-4,15,19,21-22,26-27H,5-14,16-18H2,1H3
• InChIKey: QMGZABSUQUTKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[3-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[3-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[3-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7724648
• LogD (pH = 7.4): -1.5623909
• Log P: 1.2517422
• 摩尔折射率: 116.7413 cm^3
• 极化性: 45.833645 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.86
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10