1-{2-[4-(2-methoxyethoxy)phenyl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 860616
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(N2CCC(CC2)O)ccnc1c1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H23N3O3/c1-23-12-13-24-16-4-2-14(3-5-16)18-19-9-6-17(20-18)21-10-7-15(22)8-11-21/h2-6,9,15,22H,7-8,10-13H2,1H3
• InChIKey: MPIUHDGQHCCLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2-methoxyethoxy)phenyl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[4-(2-methoxyethoxy)phenyl]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[4-(2-methoxyethoxy)phenyl]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9160023
• LogD (pH = 7.4): 2.2465675
• Log P: 2.2530422
• Molar Refractivity: 104.1065 cm^3
• Polarizability: 35.936584 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -2.78
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 6