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

• ChemBase编号: 493718
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(c2c(ncn1)scc2)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc2c1ccs2)CCc1ccccc1
• InChI: InChI=1S/C20H23N3OS/c24-14-20(8-6-16-4-2-1-3-5-16)9-11-23(12-10-20)18-17-7-13-25-19(17)22-15-21-18/h1-5,7,13,15,24H,6,8-12,14H2
• InChIKey: CRYQYLVXBANXRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.163675
• LogD (pH = 7.4): 4.1751776
• Log P: 4.1753263
• 摩尔折射率: 102.9945 cm^3
• 极化性: 39.332825 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.93
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5