(1-methyl-1H-imidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanol

• ChemBase ID: 314953
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2sc(c3n[nH]cc3)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H23N5OS/c1-22-11-8-19-18(22)17(24)13-5-9-23(10-6-13)12-14-2-3-16(25-14)15-4-7-20-21-15/h2-4,7-8,11,13,17,24H,5-6,9-10,12H2,1H3,(H,20,21)
• InChIKey: XDWQCLDTQYFORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: (1-methylimidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl)methanol
• Synonyms: (1-methyl-1H-imidazol-2-yl)(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291841
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.104362
• LogD (pH = 7.4): 0.8986059
• Log P: 2.054952
• Molar Refractivity: 99.805 cm^3
• Polarizability: 39.22445 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -1.96
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5