N-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]pyridin-2-amine

• ChemBase ID: 480639
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: c1(C(=O)N2CCC(Nc3ncccc3)CC2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C13H16N6O/c20-13(11-9-15-18-17-11)19-7-4-10(5-8-19)16-12-3-1-2-6-14-12/h1-3,6,9-10H,4-5,7-8H2,(H,14,16)(H,15,17,18)
• InChIKey: KZSXYHIKKPAQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]pyridin-2-amine
• IUPAC Traditional name: N-[1-(3H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]pyridin-2-amine
• Synonyms: N-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-4-piperidinyl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.006637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3033016
• LogD (pH = 7.4): -1.4166903
• Log P: -1.1069722
• Molar Refractivity: 76.7231 cm^3
• Polarizability: 27.461128 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.13
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3