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

• ChemBase ID: 473849
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(c(C(=O)N)cccn1)N1CC(Cn2nnc(c2)COC)CCC1
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H22N6O2/c1-24-11-13-10-22(20-19-13)9-12-4-3-7-21(8-12)16-14(15(17)23)5-2-6-18-16/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,17,23)
• InChIKey: IUVBMNDVJOQEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747753
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.476001
• LogD (pH = 7.4): 0.6227258
• Log P: 0.62498784
• Molar Refractivity: 102.2671 cm^3
• Polarizability: 33.594467 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.13
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 6