1-({1-[(3,4-difluorophenyl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 851061
• Molecular Formular: C16H17F2N5O3
• Molecular Mass: 365.3346864
• Monoisotopic Mass: 365.12994587
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2cc(c(cc2)F)F)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H17F2N5O3/c17-12-4-3-11(6-13(12)18)19-16(26)22-5-1-2-10(7-22)8-23-9-14(15(24)25)20-21-23/h3-4,6,9-10H,1-2,5,7-8H2,(H,19,26)(H,24,25)
• InChIKey: RESAEFYXFKOQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(3,4-difluorophenyl)carbamoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[(3,4-difluorophenyl)carbamoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[(1-{[(3,4-difluorophenyl)amino]carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.024558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4277165
• LogD (pH = 7.4): -1.4590069
• Log P: 2.012624
• Molar Refractivity: 100.2087 cm^3
• Polarizability: 32.318295 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -3.02
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4