(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase ID: 562308
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C25H31N3O2/c1-21-6-5-7-22(18-21)28-16-13-26-24(28)19-27-14-10-25(20-29,11-15-27)12-17-30-23-8-3-2-4-9-23/h2-9,13,16,18,29H,10-12,14-15,17,19-20H2,1H3
• InChIKey: ULCQTPNWJRTVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol
• Synonyms: [1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-4-(2-phenoxyethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9177125
• LogD (pH = 7.4): 3.464172
• Log P: 3.7630978
• Molar Refractivity: 130.6473 cm^3
• Polarizability: 47.46912 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -4.89
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8