1-(2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 651598
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(CC(=O)N2CC(Nc3ccc(cc3)OC)CCC2)cccn1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C18H22N4O3/c1-25-16-7-5-14(6-8-16)20-15-4-2-10-21(12-15)17(23)13-22-11-3-9-19-18(22)24/h3,5-9,11,15,20H,2,4,10,12-13H2,1H3
• InChIKey: FUFNAIXEIOEQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• Synonyms: 1-(2-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.222172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.014229005
• LogD (pH = 7.4): 0.27349848
• Log P: 0.2780547
• Molar Refractivity: 95.6329 cm^3
• Polarizability: 35.711937 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -2.06
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5