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

• ChemBase编号: 683867
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: C1(CN(c2c3c(ncn2)scc3)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1ccs2)Cc1ccccc1F
• InChI: InChI=1S/C19H18FN3O2S/c20-15-5-2-1-4-13(15)10-19(18(24)25)7-3-8-23(11-19)16-14-6-9-26-17(14)22-12-21-16/h1-2,4-6,9,12H,3,7-8,10-11H2,(H,24,25)
• InChIKey: IAEAYHXJNOSDSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.750606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.490674
• LogD (pH = 7.4): 1.7414168
• Log P: 4.082792
• 摩尔折射率: 98.3984 cm^3
• 极化性: 37.160877 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.47
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4