1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 694913
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN1CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCCCC1
• InChI: InChI=1S/C24H34N2O3/c1-25(16-20-9-5-3-6-10-20)18-22(27)19-29-24-15-21(11-12-23(24)28-2)17-26-13-7-4-8-14-26/h3,5-6,9-12,15,22,27H,4,7-8,13-14,16-19H2,1-2H3
• InChIKey: DPZZYJJDGUGNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1602592
• LogD (pH = 7.4): 1.34422
• Log P: 3.562449
• 摩尔折射率: 118.2633 cm^3
• 极化性: 46.32735 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.86
• LOG S: -4.39
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10