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

• ChemBase编号: 618870
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(c2c(ncn1)scc2)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1ccs2)Oc1ccccc1
• InChI: InChI=1S/C18H17N3O3S/c22-17(23)18(24-13-4-2-1-3-5-13)7-9-21(10-8-18)15-14-6-11-25-16(14)20-12-19-15/h1-6,11-12H,7-10H2,(H,22,23)
• InChIKey: ZMYRERVWUZGDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.412172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7946675
• LogD (pH = 7.4): 0.18166709
• Log P: 2.6491964
• 摩尔折射率: 94.8657 cm^3
• 极化性: 36.321915 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: 2.77
• LOG S: -3.76
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4