1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol

• ChemBase ID: 339027
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1(c(ncc1)C1CCN(c2nc(C(O)C)ccc2)CC1)Cc1ncsc1
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)c1nccn1Cc1cscn1)O
• InChI: InChI=1S/C19H23N5OS/c1-14(25)17-3-2-4-18(22-17)23-8-5-15(6-9-23)19-20-7-10-24(19)11-16-12-26-13-21-16/h2-4,7,10,12-15,25H,5-6,8-9,11H2,1H3
• InChIKey: XGMGFUNMXQVYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethanol
• Synonyms: 1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78283376
• LogD (pH = 7.4): 2.1629405
• Log P: 2.3036718
• Molar Refractivity: 102.818 cm^3
• Polarizability: 38.81545 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: 0.15
• LOG S: -3.33
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5