4-{[1-(3-chloro-4-fluorophenyl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase ID: 558872
• Molecular Formular: C19H25ClFN5
• Molecular Mass: 377.8867032
• Monoisotopic Mass: 377.17825173
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)C1CNCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)c1ccc(c(c1)Cl)F)C1CCNC1
• InChI: InChI=1S/C19H25ClFN5/c1-25-8-5-13(6-9-25)10-18-23-19(14-4-7-22-12-14)26(24-18)15-2-3-17(21)16(20)11-15/h2-3,11,13-14,22H,4-10,12H2,1H3
• InChIKey: WJALPRFZEVFVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-chloro-4-fluorophenyl)-5-(pyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC Traditional name: 4-{[1-(3-chloro-4-fluorophenyl)-5-(pyrrolidin-3-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• Synonyms: 4-{[1-(3-chloro-4-fluorophenyl)-5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.461794
• LogD (pH = 7.4): -1.3225826
• Log P: 3.113518
• Molar Refractivity: 103.6581 cm^3
• Polarizability: 39.7713 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -3.74
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4