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

• ChemBase编号: 850371
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN(Cc1cnccc1)C)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN(Cc1cccnc1)C)O)CC
• InChI: InChI=1S/C22H33N3O3/c1-5-25(6-2)16-20(26)17-28-22-12-18(9-10-21(22)27-4)14-24(3)15-19-8-7-11-23-13-19/h7-13,20,26H,5-6,14-17H2,1-4H3
• InChIKey: IEYHGOOZOVBFHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3622868
• LogD (pH = 7.4): -0.1781754
• Log P: 2.2080262
• 摩尔折射率: 113.4616 cm^3
• 极化性: 44.303833 Å^3
• 极化表面积: 58.06 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: 1
• Log P: 2.24
• LOG S: -1.25
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8