1-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 771974
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(CC(COc2c(cc(CN(Cc3ccncc3)CC)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(c(c1)OC)OCC(CN1CCN(CC1)CC)O
• InChI: InChI=1S/C25H38N4O3/c1-4-27-12-14-29(15-13-27)19-23(30)20-32-24-7-6-22(16-25(24)31-3)18-28(5-2)17-21-8-10-26-11-9-21/h6-11,16,23,30H,4-5,12-15,17-20H2,1-3H3
• InChIKey: LWZRSPWMTLHRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-(4-{[ethyl(4-pyridinylmethyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.291248
• LogD (pH = 7.4): 0.25517485
• Log P: 2.0551457
• 摩尔折射率: 129.5117 cm^3
• 极化性: 50.627674 Å^3
• 极化表面积: 61.3 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: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.01
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9