5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 529210
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H23N3O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-22(12-15)19(24)17-11-20-13-21-18(17)23/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3,(H,20,21,23)
• InChIKey: IAJFDRYZJHLIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• Synonyms: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4214787
• LogD (pH = 7.4): 2.41485
• Log P: 2.4215715
• Molar Refractivity: 93.5009 cm^3
• Polarizability: 35.560165 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -2.99
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4