1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 732212
• Molecular Formular: C21H30FN5
• Molecular Mass: 371.4948032
• Monoisotopic Mass: 371.24852421
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H30FN5/c1-25-20(16-26-10-3-2-4-11-26)23-24-21(25)18-8-6-12-27(15-18)14-17-7-5-9-19(22)13-17/h5,7,9,13,18H,2-4,6,8,10-12,14-16H2,1H3
• InChIKey: CCHHQVLXGJCPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-fluorobenzyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.559677
• LogD (pH = 7.4): 1.5186744
• Log P: 2.6157026
• Molar Refractivity: 108.9794 cm^3
• Polarizability: 40.879086 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -3.52
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5