1-(2-methoxy-5-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 521757
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2sccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1cccs1)C
• InChI: InChI=1S/C22H33N3O3S/c1-23-8-10-25(11-9-23)15-19(26)17-28-22-13-18(6-7-21(22)27-3)14-24(2)16-20-5-4-12-29-20/h4-7,12-13,19,26H,8-11,14-17H2,1-3H3
• InChIKey: GBKFNHIEZUGOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7623687
• LogD (pH = 7.4): 0.78369534
• Log P: 2.4720838
• 摩尔折射率: 119.0613 cm^3
• 极化性: 46.49014 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -0.88
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9