4-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidine

• ChemBase ID: 830805
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)OC)CC1)Cc1ccccc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-26-19-13-18(22-15-23-19)24-10-7-17(8-11-24)20-21-9-12-25(20)14-16-5-3-2-4-6-16/h2-6,9,12-13,15,17H,7-8,10-11,14H2,1H3
• InChIKey: AAMIPOCYFCSNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidine
• IUPAC Traditional name: 4-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidine
• Synonyms: 4-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3946872
• LogD (pH = 7.4): 3.2823398
• Log P: 3.4114692
• Molar Refractivity: 102.9421 cm^3
• Polarizability: 38.35751 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.74
• LOG S: -4.09
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5