4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2,5,6-trimethylpyrimidine

• ChemBase ID: 316364
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(N2CC(c3n(ccn3)Cc3ccccc3)CCC2)c(c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C22H27N5/c1-16-17(2)24-18(3)25-21(16)26-12-7-10-20(15-26)22-23-11-13-27(22)14-19-8-5-4-6-9-19/h4-6,8-9,11,13,20H,7,10,12,14-15H2,1-3H3
• InChIKey: MOKMOIBKJDDZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-2,5,6-trimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2055244
• LogD (pH = 7.4): 4.262451
• Log P: 4.4615264
• Molar Refractivity: 110.2685 cm^3
• Polarizability: 41.137074 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: 3.17
• LOG S: -4.54
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4