{1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 779084
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C18H31N3O/c1-2-8-18(14-22)9-5-10-20(13-18)12-17-11-19-15-21(17)16-6-3-4-7-16/h11,15-16,22H,2-10,12-14H2,1H3
• InChIKey: PWUJHJPSGSKXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(3-cyclopentylimidazol-4-yl)methyl]-3-propylpiperidin-3-yl}methanol
• Synonyms: {1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-propylpiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.7008411
• Log P: 2.4962575
• Molar Refractivity: 90.7313 cm^3
• Polarizability: 35.37183 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.071272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06867756

供应商提供(Chembridge)

• Log P: 2.21
• LOG S: -2.31
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1