5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methylpyrimidine

• ChemBase ID: 702688
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)c1cnc(nc1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C18H21N3O3/c1-13-19-11-14(12-20-13)18(22)21-9-7-17(8-10-21)24-16-5-3-15(23-2)4-6-16/h3-6,11-12,17H,7-10H2,1-2H3
• InChIKey: FOLWYDKTXJTEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methylpyrimidine
• IUPAC Traditional name: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methylpyrimidine
• Synonyms: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2394058
• LogD (pH = 7.4): 1.2394239
• Log P: 1.2394241
• Molar Refractivity: 90.6659 cm^3
• Polarizability: 34.4224 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -2.32
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4