2-{2-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 677615
• 分子式: C23H38N2O4
• 平均质量: 406.55882
• 单一同位素质量: 406.28315771
• SMILES: N(Cc1c(OCCO)cccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1OCCO)CC1CCCO1
• InChI: InChI=1S/C23H38N2O4/c1-27-15-12-24-10-8-20(9-11-24)17-25(19-22-6-4-14-28-22)18-21-5-2-3-7-23(21)29-16-13-26/h2-3,5,7,20,22,26H,4,6,8-19H2,1H3
• InChIKey: NXFUZGZWRBLXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]phenoxy}ethanol
• 别名: 2-(2-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4670396
• LogD (pH = 7.4): -1.2888578
• Log P: 1.9258897
• 摩尔折射率: 116.9235 cm^3
• 极化性: 45.906597 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -1.72
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 11