4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(3-fluorophenyl)piperidine-1-carboxamide

• ChemBase ID: 412806
• Molecular Formular: C18H25FN6O
• Molecular Mass: 360.4291032
• Monoisotopic Mass: 360.20738767
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Nc2cc(F)ccc2)CC1)C(N)(C)C
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCC(CC1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C18H25FN6O/c1-18(2,20)16-12-25(23-22-16)11-13-6-8-24(9-7-13)17(26)21-15-5-3-4-14(19)10-15/h3-5,10,12-13H,6-9,11,20H2,1-2H3,(H,21,26)
• InChIKey: YUFPKPITTODNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-(3-fluorophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-{[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]methyl}-N-(3-fluorophenyl)piperidine-1-carboxamide
• Synonyms: 4-{[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(3-fluorophenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8260117
• LogD (pH = 7.4): 0.65238583
• Log P: 1.9937027
• Molar Refractivity: 110.3653 cm^3
• Polarizability: 37.01009 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.44
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4