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

• ChemBase编号: 589518
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CNCc1c(OC)cccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1ccccc1OC
• InChI: InChI=1S/C24H34N2O4/c1-28-22-9-5-4-8-20(22)16-25-15-19-10-11-23(29-2)24(14-19)30-18-21(27)17-26-12-6-3-7-13-26/h4-5,8-11,14,21,25,27H,3,6-7,12-13,15-18H2,1-2H3
• InChIKey: ZVRZFURBRJUPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6824193
• LogD (pH = 7.4): 0.7365787
• Log P: 3.0217297
• 摩尔折射率: 119.4318 cm^3
• 极化性: 46.989998 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.05
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9