4-[(2-fluorophenyl)methyl]-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase ID: 625072
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c21-18-6-2-1-4-16(18)12-15-7-9-24(10-8-15)20(26)19-14-25(23-22-19)13-17-5-3-11-27-17/h1-2,4,6,14-15,17H,3,5,7-13H2
• InChIKey: JVJFTZVCVJKMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methyl]-1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC Traditional name: 4-[(2-fluorophenyl)methyl]-1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine
• Synonyms: 4-(2-fluorobenzyl)-1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9811215
• LogD (pH = 7.4): 2.9811215
• Log P: 2.9811215
• Molar Refractivity: 111.6759 cm^3
• Polarizability: 37.745663 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -4.33
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5