3-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase ID: 565383
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C18H21N5S/c1-14-4-5-17(24-14)12-22-9-6-16(7-10-22)23-13-18(20-21-23)15-3-2-8-19-11-15/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3
• InChIKey: GJPZRJMDGWBVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 3-(1-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 3-(1-{1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09866821
• LogD (pH = 7.4): 1.4790946
• Log P: 3.1456547
• Molar Refractivity: 107.9356 cm^3
• Polarizability: 38.093227 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.58
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5