1-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 529450
• 分子式: C23H33N3O3S
• 平均质量: 431.59142
• 单一同位素质量: 431.22426293
• SMILES: c12c(scc2)CCN(C1)Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C23H33N3O3S/c1-24-8-10-25(11-9-24)16-20(27)17-29-22-13-18(3-4-21(22)28-2)14-26-7-5-23-19(15-26)6-12-30-23/h3-4,6,12-13,20,27H,5,7-11,14-17H2,1-2H3
• InChIKey: DESRYDCLHPRWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-2-methoxyphenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.024108
• LogD (pH = 7.4): 1.3789742
• Log P: 2.5119722
• 摩尔折射率: 122.4813 cm^3
• 极化性: 47.52071 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.21
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7