{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase ID: 360273
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)c2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)n1nnc(c1)CN
• InChI: InChI=1S/C15H20N6O2/c1-23-14-13(3-2-6-17-14)15(22)20-7-4-12(5-8-20)21-10-11(9-16)18-19-21/h2-3,6,10,12H,4-5,7-9,16H2,1H3
• InChIKey: WEWLTVVDICOVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: 1-(1-{1-[(2-methoxypyridin-3-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0095255
• LogD (pH = 7.4): -1.3438652
• Log P: -0.4455409
• Molar Refractivity: 96.2822 cm^3
• Polarizability: 32.202404 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.43
• LOG S: -1.6
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 4