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

• ChemBase ID: 827054
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: n1(c(ncc1)C1CCN(c2nc(ccn2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H23N5/c1-16-7-10-22-20(23-16)24-12-8-18(9-13-24)19-21-11-14-25(19)15-17-5-3-2-4-6-17/h2-7,10-11,14,18H,8-9,12-13,15H2,1H3
• InChIKey: WMMQCWBUVAWKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.225849
• LogD (pH = 7.4): 3.061985
• Log P: 3.1903815
• Molar Refractivity: 100.3894 cm^3
• Polarizability: 37.60963 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.45
• LOG S: -4.58
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4