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

• ChemBase编号: 855478
• 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)CNCc1c(C)cccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1ccccc1C
• InChI: InChI=1S/C24H34N2O3/c1-19-8-4-5-9-21(19)16-25-15-20-10-11-23(28-2)24(14-20)29-18-22(27)17-26-12-6-3-7-13-26/h4-5,8-11,14,22,25,27H,3,6-7,12-13,15-18H2,1-2H3
• InChIKey: RLSJUFUHOFYPFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3686259
• LogD (pH = 7.4): 0.81589127
• Log P: 3.6928222
• 摩尔折射率: 118.0098 cm^3
• 极化性: 46.248825 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.38
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9