4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase ID: 462565
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(=O)O)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1(CCN(CC1)c1ncnc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C19H19ClN4O2/c20-14-3-1-13(2-4-14)11-19(18(25)26)6-9-24(10-7-19)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11H2,(H,25,26)(H,21,22,23)
• InChIKey: OYDWLLXEFDZGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.226165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8932962
• LogD (pH = 7.4): 1.4860718
• Log P: 1.868327
• Molar Refractivity: 100.8872 cm^3
• Polarizability: 38.36451 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -4.33
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4