4-(2-methoxyphenoxy)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 532143
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(c2sccc2ncn1)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1ncnc2c1scc2)C(=O)O
• InChI: InChI=1S/C19H19N3O4S/c1-25-14-4-2-3-5-15(14)26-19(18(23)24)7-9-22(10-8-19)17-16-13(6-11-27-16)20-12-21-17/h2-6,11-12H,7-10H2,1H3,(H,23,24)
• InChIKey: XTQHDAHHBGDWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3122253
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5958647
• LogD (pH = 7.4): 0.0032939569
• Log P: 2.5697496
• 摩尔折射率: 101.0043 cm^3
• 极化性: 39.501225 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.6
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5