3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 316112
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C16H22N4O3/c1-16(11-3-6-17-7-4-11)14(21)20(15(22)19-16)10-12-9-13(23-2)5-8-18-12/h5,8-9,11,17H,3-4,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: SYQPNSLONWMAPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 3-[(4-methoxypyridin-2-yl)methyl]-5-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5686798
• LogD (pH = 7.4): -2.603529
• Log P: -0.31630757
• Molar Refractivity: 83.7725 cm^3
• Polarizability: 32.8802 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -1.92
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4