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

• ChemBase ID: 702444
• Molecular Formular: C19H19F2N5
• Molecular Mass: 355.3844664
• Monoisotopic Mass: 355.16085207
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C19H19F2N5/c20-17-4-3-14(10-18(17)21)12-25-8-5-16(6-9-25)26-13-19(23-24-26)15-2-1-7-22-11-15/h1-4,7,10-11,13,16H,5-6,8-9,12H2
• InChIKey: MDZNDICHZRGPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 3-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 3-{1-[1-(3,4-difluorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7593991
• LogD (pH = 7.4): 2.4519105
• Log P: 2.8723164
• Molar Refractivity: 106.4222 cm^3
• Polarizability: 36.985123 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -2.75
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4