(2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

• ChemBase ID: 706384
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nccc(c2)CO)CCC1
• Canonical SMILES: OCc1ccnc(c1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5OS/c24-11-14-3-4-19-17(8-14)22-6-1-2-15(9-22)18-20-5-7-23(18)10-16-12-25-13-21-16/h3-5,7-8,12-13,15,24H,1-2,6,9-11H2
• InChIKey: YVHOVYJGJUZHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• IUPAC Traditional name: (2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol
• Synonyms: (2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10963355
• LogD (pH = 7.4): 1.6752462
• Log P: 1.8093432
• Molar Refractivity: 98.6923 cm^3
• Polarizability: 36.97747 Å^3
• Polar Surface Area: 67.07 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: -0.17
• LOG S: -2.96
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5