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

• ChemBase编号: 564230
• 分子式: C18H16FN3O3S
• 平均质量: 373.4013432
• 单一同位素质量: 373.08964061
• SMILES: c1(c2c(ncn1)scc2)N1CCC(C(=O)O)(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ncnc2c1ccs2)C(=O)O
• InChI: InChI=1S/C18H16FN3O3S/c19-12-2-1-3-13(10-12)25-18(17(23)24)5-7-22(8-6-18)15-14-4-9-26-16(14)21-11-20-15/h1-4,9-11H,5-8H2,(H,23,24)
• InChIKey: FIZOAVQPEPIUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4239419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9183841
• LogD (pH = 7.4): 0.31214732
• Log P: 2.794194
• 摩尔折射率: 95.0821 cm^3
• 极化性: 36.048576 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.98
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4