3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 387551
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H23N3O4/c1-13-3-2-4-15(11-13)25-14-6-9-20(10-7-14)17(23)12-21-16(22)5-8-19-18(21)24/h2-4,11,14H,5-10,12H2,1H3,(H,19,24)
• InChIKey: VJLQMBSBYSTAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.320774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29449376
• LogD (pH = 7.4): 0.29449326
• Log P: 0.29449376
• Molar Refractivity: 91.3678 cm^3
• Polarizability: 35.246727 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.21
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4