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

• ChemBase ID: 386943
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2ccc(cc2)C)CCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-12-4-6-14(7-5-12)18-17(25)21-8-2-3-13(9-21)10-22-11-15(16(23)24)19-20-22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,25)(H,23,24)
• InChIKey: MTGZYKZRZPHJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0245588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19969897
• LogD (pH = 7.4): -1.2309889
• Log P: 2.2406416
• Molar Refractivity: 104.8171 cm^3
• Polarizability: 34.515152 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: 1.71
• LOG S: -3.17
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4