1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 521062
• Molecular Formular: C18H27N3O5
• Molecular Mass: 365.42408
• Monoisotopic Mass: 365.19507098
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)C(=O)O
• InChI: InChI=1S/C18H27N3O5/c1-12-14(16(23)20-13(2)19-12)10-15(22)21-8-4-6-18(11-21,17(24)25)7-5-9-26-3/h4-11H2,1-3H3,(H,24,25)(H,19,20,23)
• InChIKey: CICXDENCYIUVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.21828
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5678159
• LogD (pH = 7.4): -3.293017
• Log P: -0.26610672
• Molar Refractivity: 96.0187 cm^3
• Polarizability: 36.626705 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.46
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 7