5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 581777
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(=O)[nH]cnc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C18H21N3O3/c22-15-8-5-13(6-9-15)4-7-14-3-1-2-10-21(14)18(24)16-11-19-12-20-17(16)23/h5-6,8-9,11-12,14,22H,1-4,7,10H2,(H,19,20,23)
• InChIKey: IUWNKILIUFRWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[2-(4-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• Synonyms: 5-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}carbonyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.993721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7340057
• LogD (pH = 7.4): 1.7240456
• Log P: 1.7341408
• Molar Refractivity: 90.3108 cm^3
• Polarizability: 34.489452 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -1.46
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4