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

• ChemBase ID: 683867
• Molecular Formular: C19H18FN3O2S
• Molecular Mass: 371.4285232
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(2-fluorophenyl)methyl]-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• Synonyms: 3-(2-fluorobenzyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.750606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.490674
• LogD (pH = 7.4): 1.7414168
• Log P: 4.082792
• Molar Refractivity: 98.3984 cm^3
• Polarizability: 37.160877 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -4.47
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4