3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 631880
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(c2n(Cc3ncsc3)ccn2)CC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C18H19N5O2S/c24-17-15(2-1-5-20-17)18(25)22-7-3-13(4-8-22)16-19-6-9-23(16)10-14-11-26-12-21-14/h1-2,5-6,9,11-13H,3-4,7-8,10H2,(H,20,24)
• InChIKey: BKKYICJDBHMFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol
• Synonyms: 3-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3020779
• LogD (pH = 7.4): 1.9287448
• Log P: 1.9571688
• Molar Refractivity: 98.4545 cm^3
• Polarizability: 36.94549 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.22
• LOG S: -2.16
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4