2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase ID: 467315
• Molecular Formular: C25H39N5O
• Molecular Mass: 425.61006
• Monoisotopic Mass: 425.31546089
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C25H39N5O/c1-20(2)28-11-7-22(8-12-28)29-15-14-27(18-24(29)9-16-31)19-25-26-10-13-30(25)23-6-4-5-21(3)17-23/h4-6,10,13,17,20,22,24,31H,7-9,11-12,14-16,18-19H2,1-3H3
• InChIKey: NASBGNSXADARDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-(1-(1-isopropyl-4-piperidinyl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.578062
• LogD (pH = 7.4): 0.08975148
• Log P: 2.3413284
• Molar Refractivity: 138.4138 cm^3
• Polarizability: 50.575516 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -1.69
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6