1-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 568026
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCCc1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCCc1ccccc1
• InChI: InChI=1S/C24H34N2O3/c1-28-23-11-10-21(17-25-13-12-20-8-4-2-5-9-20)16-24(23)29-19-22(27)18-26-14-6-3-7-15-26/h2,4-5,8-11,16,22,25,27H,3,6-7,12-15,17-19H2,1H3
• InChIKey: QNKLNDXFLURJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[(2-phenylethyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.752039
• LogD (pH = 7.4): -0.059913266
• Log P: 3.4680622
• 摩尔折射率: 117.7236 cm^3
• 极化性: 46.251675 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.38
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 10