4-[4-(2-methylphenoxy)piperidin-1-yl]-6-(piperidin-3-yl)pyrimidine

• ChemBase ID: 594719
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(cc(ncn1)C1CNCCC1)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)c1ncnc(c1)C1CCCNC1
• InChI: InChI=1S/C21H28N4O/c1-16-5-2-3-7-20(16)26-18-8-11-25(12-9-18)21-13-19(23-15-24-21)17-6-4-10-22-14-17/h2-3,5,7,13,15,17-18,22H,4,6,8-12,14H2,1H3
• InChIKey: NPKZNLCHBPEYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenoxy)piperidin-1-yl]-6-(piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 4-[4-(2-methylphenoxy)piperidin-1-yl]-6-(piperidin-3-yl)pyrimidine
• Synonyms: 4-[4-(2-methylphenoxy)piperidin-1-yl]-6-piperidin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10354181
• LogD (pH = 7.4): 1.0819929
• Log P: 3.3087249
• Molar Refractivity: 105.3589 cm^3
• Polarizability: 40.1196 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.38
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4