N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 375732
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(nnn(c1)C)NC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Nc1nnn(c1)C
• InChI: InChI=1S/C15H20N6O2/c1-20-10-14(18-19-20)17-15(22)21-7-3-5-13(9-21)23-11-12-4-2-6-16-8-12/h2,4,6,8,10,13H,3,5,7,9,11H2,1H3,(H,17,22)
• InChIKey: JKTFNXJISFGONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-methyl-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.868132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.831444
• LogD (pH = 7.4): 0.89062846
• Log P: 0.89159423
• Molar Refractivity: 97.6754 cm^3
• Polarizability: 31.959244 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.03
• LOG S: -0.64
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4