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

• ChemBase ID: 338801
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1n(cc(n1)COC)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C15H20N6O2/c1-23-10-11-9-21(19-18-11)12-4-7-20(8-5-12)15-13(14(16)22)3-2-6-17-15/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H2,16,22)
• InChIKey: JRNCVVGXEIHPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748181
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.026724678
• LogD (pH = 7.4): 0.12055797
• Log P: 0.12283039
• Molar Refractivity: 97.5479 cm^3
• Polarizability: 31.763237 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -2.5
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5