6-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 619129
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)CCc2ccccc2C)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H25N3O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-22(12-15)13-17-11-18(23)21-19(24)20-17/h2-3,5,7,11,15H,4,6,8-10,12-13H2,1H3,(H2,20,21,23,24)
• InChIKey: SNCQCCUGYSPXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.706798
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13074338
• LogD (pH = 7.4): 1.9020619
• Log P: 2.6145287
• Molar Refractivity: 96.0107 cm^3
• Polarizability: 36.358604 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -4.92
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5