1-[2-({[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol

• ChemBase ID: 783621
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1(cncc1)c1ccc(CN(CCC2(O)CCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cncc1)CCC1(O)CCCC1
• InChI: InChI=1S/C18H25N3O/c1-20(12-10-18(22)8-2-3-9-18)14-16-4-6-17(7-5-16)21-13-11-19-15-21/h4-7,11,13,15,22H,2-3,8-10,12,14H2,1H3
• InChIKey: QZBSETDSLOSAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• IUPAC Traditional name: 1-[2-({[4-(imidazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]cyclopentan-1-ol
• Synonyms: 1-{2-[[4-(1H-imidazol-1-yl)benzyl](methyl)amino]ethyl}cyclopentanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3613433
• LogD (pH = 7.4): 0.62705743
• Log P: 2.3261354
• Molar Refractivity: 100.0096 cm^3
• Polarizability: 35.426346 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -2.6
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6