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

• ChemBase ID: 354183
• Molecular Formular: C21H25FN6
• Molecular Mass: 380.4618032
• Monoisotopic Mass: 380.21247305
• SMILES: n1(c(nnc1C1CCN(Cc2cc(F)ccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C21H25FN6/c22-18-3-1-2-16(12-18)13-26-9-6-17(7-10-26)21-25-24-20(28(21)19-4-5-19)14-27-11-8-23-15-27/h1-3,8,11-12,15,17,19H,4-7,9-10,13-14H2
• InChIKey: KRFQDUYPFIBOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1236073
• LogD (pH = 7.4): 1.1123157
• Log P: 1.9632759
• Molar Refractivity: 108.124 cm^3
• Polarizability: 40.171494 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -2.17
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6