N-methyl-2-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 703257
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(c2c(C(=O)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H20N6OS/c1-19-18(25)15-3-2-7-20-17(15)23-8-4-14(5-9-23)24-11-16(21-22-24)13-6-10-26-12-13/h2-3,6-7,10-12,14H,4-5,8-9H2,1H3,(H,19,25)
• InChIKey: AYJRODPQFYTIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0562134
• LogD (pH = 7.4): 2.200557
• Log P: 2.2027755
• Molar Refractivity: 113.2697 cm^3
• Polarizability: 38.79484 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.55
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4