(1-{2-[2-(isoquinolin-5-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase ID: 629698
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(n(ccn1)CCN1C(CO)CCCC1)c1c2c(cncc2)ccc1
• Canonical SMILES: OCC1CCCCN1CCn1ccnc1c1cccc2c1ccnc2
• InChI: InChI=1S/C20H24N4O/c25-15-17-5-1-2-10-23(17)12-13-24-11-9-22-20(24)19-6-3-4-16-14-21-8-7-18(16)19/h3-4,6-9,11,14,17,25H,1-2,5,10,12-13,15H2
• InChIKey: ARORIILQCYUFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[2-(isoquinolin-5-yl)-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{2-[2-(isoquinolin-5-yl)imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• Synonyms: {1-[2-(2-isoquinolin-5-yl-1H-imidazol-1-yl)ethyl]piperidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5902559
• LogD (pH = 7.4): 0.2522814
• Log P: 2.113702
• Molar Refractivity: 109.428 cm^3
• Polarizability: 40.140987 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.64
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5