1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(pyridin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 575166
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCc1ccncc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCc1ccncc1
• InChI: InChI=1S/C25H31N3O3/c1-28(17-21-6-4-3-5-7-21)18-23(29)19-31-25-14-22(8-9-24(25)30-2)16-27-15-20-10-12-26-13-11-20/h3-14,23,27,29H,15-19H2,1-2H3
• InChIKey: BPACBUXOCZRRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(pyridin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(pyridin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{[(4-pyridinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.923169
• LogD (pH = 7.4): 0.4748854
• Log P: 2.8358355
• 摩尔折射率: 123.2823 cm^3
• 极化性: 48.3813 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.83
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 11