5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 550824
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)OC)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c1-24-14-4-6-15(7-5-14)25-11-13-3-2-8-21(10-13)18(23)16-9-19-12-20-17(16)22/h4-7,9,12-13H,2-3,8,10-11H2,1H3,(H,19,20,22)
• InChIKey: IOSJWJKDPQHOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 5-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.153498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66647846
• LogD (pH = 7.4): 0.6598459
• Log P: 0.6665674
• Molar Refractivity: 91.7157 cm^3
• Polarizability: 35.26138 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.2
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5