1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 673009
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(=O)n(CC(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)cccn1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C23H23N3O2/c27-21(17-25-16-8-14-24-22(25)28)26-15-7-13-23(18-26,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,8-12,14,16H,7,13,15,17-18H2
• InChIKey: GRLWZJLPBLBXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]pyrimidin-2-one
• Synonyms: 1-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.225576
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.55661
• LogD (pH = 7.4): 2.55661
• Log P: 2.55661
• Molar Refractivity: 119.3718 cm^3
• Polarizability: 41.623077 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.55
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4