4-(3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 543600
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-22(2,27)11-9-18-6-5-7-19(16-18)21(26)25-13-4-3-8-20(25)10-14-24-15-12-23-17-24/h5-7,12,15-17,20,27H,3-4,8-11,13-14H2,1-2H3
• InChIKey: ZGHKOCRXKLXBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(3-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-[3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2784624
• LogD (pH = 7.4): 2.742635
• Log P: 2.8112898
• Molar Refractivity: 108.7768 cm^3
• Polarizability: 41.478123 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7