({1-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)urea

• ChemBase ID: 543618
• Molecular Formular: C14H18FN7O
• Molecular Mass: 319.3374232
• Monoisotopic Mass: 319.15568645
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(c2ncccc2F)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C14H18FN7O/c15-12-2-1-5-17-13(12)21-6-3-11(4-7-21)22-9-10(19-20-22)8-18-14(16)23/h1-2,5,9,11H,3-4,6-8H2,(H3,16,18,23)
• InChIKey: DNSNAXDJAWIDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)urea
• IUPAC Traditional name: {1-[1-(3-fluoropyridin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methylurea
• Synonyms: N-({1-[1-(3-fluoro-2-pyridinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329367
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13309996
• LogD (pH = 7.4): 0.14996515
• Log P: 0.15018481
• Molar Refractivity: 93.7127 cm^3
• Polarizability: 30.3173 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.48
• LOG S: -2.43
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 4