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

• ChemBase ID: 419894
• Molecular Formular: C20H29FN6O
• Molecular Mass: 388.4822632
• Monoisotopic Mass: 388.2386878
• SMILES: c1(nnn(c1)CC1CN(C(=O)NCCc2ccc(F)cc2)CCC1)C(N)(C)C
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H29FN6O/c1-20(2,22)18-14-27(25-24-18)13-16-4-3-11-26(12-16)19(28)23-10-9-15-5-7-17(21)8-6-15/h5-8,14,16H,3-4,9-13,22H2,1-2H3,(H,23,28)
• InChIKey: JGBMHHRDISDLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78887737
• LogD (pH = 7.4): 0.6895385
• Log P: 2.0308251
• Molar Refractivity: 118.0757 cm^3
• Polarizability: 40.767735 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -3.13
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 6