3-(1-phenylpiperidin-4-yl)-3,4-dihydropteridin-4-one

• ChemBase ID: 352280
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1(c(=O)c2c(nc1)nccn2)C1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1c2nccnc2ncn1C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c23-17-15-16(19-9-8-18-15)20-12-22(17)14-6-10-21(11-7-14)13-4-2-1-3-5-13/h1-5,8-9,12,14H,6-7,10-11H2
• InChIKey: ULYWLMCVCNNPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenylpiperidin-4-yl)-3,4-dihydropteridin-4-one
• IUPAC Traditional name: 3-(1-phenylpiperidin-4-yl)pteridin-4-one
• Synonyms: 3-(1-phenylpiperidin-4-yl)pteridin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2007936
• LogD (pH = 7.4): 1.4079086
• Log P: 1.4113072
• Molar Refractivity: 89.3734 cm^3
• Polarizability: 32.426373 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.66
• LOG S: -2.0
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2