[3-(2-phenoxyethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol

• ChemBase编号: 439189
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(c2c(ncn1)scc2)N1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1ccs2)CCOc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c24-14-20(9-11-25-16-5-2-1-3-6-16)8-4-10-23(13-20)18-17-7-12-26-19(17)22-15-21-18/h1-3,5-7,12,15,24H,4,8-11,13-14H2
• InChIKey: VKVPSJODHBKAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenoxyethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenoxyethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• 别名: [3-(2-phenoxyethyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.066527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6388226
• LogD (pH = 7.4): 3.650187
• Log P: 3.6503341
• 摩尔折射率: 104.3331 cm^3
• 极化性: 40.08616 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.66
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6