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

• ChemBase ID: 702819
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(n3ncnc3)cc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H21N7O2/c26-18(27)17-11-24(22-21-17)10-15-2-1-7-23(9-15)8-14-3-5-16(6-4-14)25-13-19-12-20-25/h3-6,11-13,15H,1-2,7-10H2,(H,26,27)
• InChIKey: RPACUDYNOAEJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9262617
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0153301
• LogD (pH = 7.4): -1.0212644
• Log P: -1.0148593
• Molar Refractivity: 112.5213 cm^3
• Polarizability: 38.01623 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.67
• LOG S: -2.62
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 6