5-(3,3-diphenylpiperidine-1-carbonyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 616756
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-20-19(14-23-16-24-20)21(27)25-13-7-12-22(15-25,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,16H,7,12-13,15H2,(H,23,24,26)
• InChIKey: HZBHTAGMEXXEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,3-diphenylpiperidine-1-carbonyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(3,3-diphenylpiperidine-1-carbonyl)-3H-pyrimidin-4-one
• Synonyms: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5307245
• LogD (pH = 7.4): 2.524096
• Log P: 2.5308177
• Molar Refractivity: 114.2452 cm^3
• Polarizability: 39.78007 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -4.55
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3