1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-2-carboxylic acid

• ChemBase ID: 557247
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H18N4O3/c22-15(21-9-5-4-8-14(21)16(23)24)12-10-18-17(19-11-12)20-13-6-2-1-3-7-13/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,23,24)(H,18,19,20)
• InChIKey: DBMMBVRBWUTKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidine-2-carboxylic acid
• Synonyms: 1-[(2-anilino-5-pyrimidinyl)carbonyl]-2-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.050171
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41297123
• LogD (pH = 7.4): -1.4620174
• Log P: 2.0067453
• Molar Refractivity: 87.9982 cm^3
• Polarizability: 32.983162 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.21
• LOG S: -3.07
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4