2-(2-{[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 764652
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(Cc2c(OCCO)cccc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C24H33NO3/c26-16-17-28-23-12-5-4-11-22(23)18-25-15-7-14-24(19-25,20-27)13-6-10-21-8-2-1-3-9-21/h1-5,8-9,11-12,26-27H,6-7,10,13-20H2
• InChIKey: NIVINOPMHHLNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-(2-{[3-(hydroxymethyl)-3-(3-phenylpropyl)-1-piperidinyl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 14.785394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9490872
• LogD (pH = 7.4): 2.6953652
• Log P: 3.846948
• 摩尔折射率: 114.0406 cm^3
• 极化性: 44.66982 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.74
• LOG S: -3.22
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 10