(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 368709
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1([C@H]2[C@@H](CN(Cc3oc(c4n[nH]cc4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N3O2S/c1-12-6-9-24-18(12)14-5-8-21(11-16(14)22)10-13-2-3-17(23-13)15-4-7-19-20-15/h2-4,6-7,9,14,16,22H,5,8,10-11H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: USKKSPKVDDOFSR-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20982663
• LogD (pH = 7.4): 1.9812702
• Log P: 2.932692
• Molar Refractivity: 95.3771 cm^3
• Polarizability: 37.346966 Å^3
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -3.39
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 4