3-ethyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase ID: 495512
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H25N3O2/c1-3-20(19(24)25)8-5-9-23(14-20)13-16-11-21-18(22-12-16)17-7-4-6-15(2)10-17/h4,6-7,10-12H,3,5,8-9,13-14H2,1-2H3,(H,24,25)
• InChIKey: ICGMOJGTPJUXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3862553
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.113873
• LogD (pH = 7.4): 1.1106354
• Log P: 1.1155396
• Molar Refractivity: 109.0472 cm^3
• Polarizability: 38.459663 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -6.71
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5