({4-cyclopropyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 866255
• Molecular Formular: C20H26FN5O
• Molecular Mass: 371.4517432
• Monoisotopic Mass: 371.2121387
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(F)ccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN5O/c1-24(2)13-18-22-23-19(26(18)17-6-7-17)14-8-10-25(11-9-14)20(27)15-4-3-5-16(21)12-15/h3-5,12,14,17H,6-11,13H2,1-2H3
• InChIKey: DKUICTJFUMBNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-cyclopropyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-cyclopropyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({4-cyclopropyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40199688
• LogD (pH = 7.4): 1.3813839
• Log P: 1.4315892
• Molar Refractivity: 104.5317 cm^3
• Polarizability: 38.613247 Å^3
• Polar Surface Area: 54.26 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: 0.57
• LOG S: -2.4
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5