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

• ChemBase ID: 455302
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)c2cc(c(cc2)C)F)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C16H20FN5O/c1-11-2-3-12(8-15(11)17)16(23)21-6-4-14(5-7-21)22-10-13(9-18)19-20-22/h2-3,8,10,14H,4-7,9,18H2,1H3
• InChIKey: MDSKUMTYUOLYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: ({1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5724523
• LogD (pH = 7.4): 0.093145095
• Log P: 0.9914686
• Molar Refractivity: 96.92 cm^3
• Polarizability: 31.998322 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.5
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3