5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-ethylpyrimidine

• ChemBase ID: 820652
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-2-20-24-13-19(14-25-20)22(28)27-11-6-9-18(16-27)21-23-10-12-26(21)15-17-7-4-3-5-8-17/h3-5,7-8,10,12-14,18H,2,6,9,11,15-16H2,1H3
• InChIKey: SZECVJCXMDVZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-ethylpyrimidine
• IUPAC Traditional name: 5-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-2-ethylpyrimidine
• Synonyms: 5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1518192
• LogD (pH = 7.4): 2.8029494
• Log P: 2.8300288
• Molar Refractivity: 109.3924 cm^3
• Polarizability: 41.221825 Å^3
• Polar Surface Area: 63.91 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: 1.21
• LOG S: -2.97
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5