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

• ChemBase编号: 440364
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCCc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCCc1cccnc1
• InChI: InChI=1S/C27H35N3O3/c1-30(19-23-8-4-3-5-9-23)20-25(31)21-33-27-16-24(12-13-26(27)32-2)18-29-15-7-11-22-10-6-14-28-17-22/h3-6,8-10,12-14,16-17,25,29,31H,7,11,15,18-21H2,1-2H3
• InChIKey: PERIIMWQPZOLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7952724
• LogD (pH = 7.4): 0.16289231
• Log P: 3.5690653
• 摩尔折射率: 132.6383 cm^3
• 极化性: 51.996155 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.58
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 13