N-(2-chloro-4-fluorophenyl)-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase ID: 712633
• Molecular Formular: C16H19ClFN5O2
• Molecular Mass: 367.8057632
• Monoisotopic Mass: 367.12113077
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)Nc2c(cc(cc2)F)Cl)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H19ClFN5O2/c1-22-14(9-24)20-21-15(22)10-4-6-23(7-5-10)16(25)19-13-3-2-11(18)8-12(13)17/h2-3,8,10,24H,4-7,9H2,1H3,(H,19,25)
• InChIKey: ACWLXGRQSSUUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-fluorophenyl)-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-4-fluorophenyl)-4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• Synonyms: N-(2-chloro-4-fluorophenyl)-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.202145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91480505
• LogD (pH = 7.4): 0.91484034
• Log P: 0.9148474
• Molar Refractivity: 94.8598 cm^3
• Polarizability: 34.442417 Å^3
• Polar Surface Area: 83.28 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: 0.25
• LOG S: -3.4
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 3