2-[2-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 493069
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccccc2)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C24H34N2O2/c1-25-14-11-22(12-15-25)19-26(16-13-21-7-3-2-4-8-21)20-23-9-5-6-10-24(23)28-18-17-27/h2-10,22,27H,11-20H2,1H3
• InChIKey: LMIIGOFQYGWGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({[(1-methylpiperidin-4-yl)methyl](2-phenylethyl)amino}methyl)phenoxy]ethanol
• 别名: 2-(2-{[[(1-methyl-4-piperidinyl)methyl](2-phenylethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1434393
• LogD (pH = 7.4): -0.51454556
• Log P: 3.5674105
• 摩尔折射率: 116.9929 cm^3
• 极化性: 45.59874 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -2.35
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10