(5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)methanol

• ChemBase ID: 825447
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)CO)CC1)Cc1ncsc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N4O3S/c23-10-15-1-2-16(25-15)18(24)21-6-3-13(4-7-21)17-19-5-8-22(17)9-14-11-26-12-20-14/h1-2,5,8,11-13,23H,3-4,6-7,9-10H2
• InChIKey: XAIKSWKSXXMUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• Synonyms: [5-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-furyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2082122
• LogD (pH = 7.4): 0.41945368
• Log P: 0.446847
• Molar Refractivity: 97.4013 cm^3
• Polarizability: 36.59476 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.68
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 5