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

• ChemBase编号: 424715
• 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)CNCc1cc(ccc1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1cccc(c1)C
• InChI: InChI=1S/C24H34N2O3/c1-19-7-6-8-20(13-19)15-25-16-21-9-10-23(28-2)24(14-21)29-18-22(27)17-26-11-4-3-5-12-26/h6-10,13-14,22,25,27H,3-5,11-12,15-18H2,1-2H3
• InChIKey: DDHDPXYFISGECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[(3-methylphenyl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[(3-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): -2.3547547
• LogD (pH = 7.4): 0.84947187
• Log P: 3.6928222
• 摩尔折射率: 118.0098 cm^3
• 极化性: 46.2486 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: 3.3
• LOG S: -3.57
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9