5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase ID: 414818
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(c(cc2)C)O)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O2/c1-14-4-7-16(11-18(14)24)20(25)23-9-2-3-17(13-23)19-21-8-10-22(19)12-15-5-6-15/h4,7-8,10-11,15,17,24H,2-3,5-6,9,12-13H2,1H3
• InChIKey: AUGNPNKFAJHSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.198281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2488282
• LogD (pH = 7.4): 2.8799465
• Log P: 2.915552
• Molar Refractivity: 97.8283 cm^3
• Polarizability: 36.97341 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.49
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4