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

• ChemBase ID: 649548
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1sc(c2n[nH]cc2)cc1
• Canonical SMILES: C1CCN(C(C1)c1ccccn1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H20N4S/c1-3-10-19-15(5-1)17-6-2-4-12-22(17)13-14-7-8-18(23-14)16-9-11-20-21-16/h1,3,5,7-11,17H,2,4,6,12-13H2,(H,20,21)
• InChIKey: NNXFPSQWMYNLOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6391926
• LogD (pH = 7.4): 3.3417163
• Log P: 3.8120847
• Molar Refractivity: 93.5471 cm^3
• Polarizability: 37.310753 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -1.42
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4