2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylphenol

• ChemBase ID: 642223
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1)O
• InChI: InChI=1S/C20H25N3O2/c1-14-2-5-18(24)17(12-14)20(25)22-9-6-16(7-10-22)19-21-8-11-23(19)13-15-3-4-15/h2,5,8,11-12,15-16,24H,3-4,6-7,9-10,13H2,1H3
• InChIKey: PNFZZNKFEAHECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylphenol
• IUPAC Traditional name: 2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4-methylphenol
• Synonyms: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-4-methylphenol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.533634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7288911
• LogD (pH = 7.4): 3.3483613
• Log P: 3.4096446
• Molar Refractivity: 97.9823 cm^3
• Polarizability: 36.974167 Å^3
• Polar Surface Area: 58.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.75
• Polar Surface Area: 58.36 Å^2