1-{[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 492180
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(nnn(c1)CC1CN(c2c3c(cc(cc3)Cl)ncc2)CCC1)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C18H18ClN5O2/c19-13-3-4-14-15(8-13)20-6-5-17(14)23-7-1-2-12(9-23)10-24-11-16(18(25)26)21-22-24/h3-6,8,11-12H,1-2,7,9-10H2,(H,25,26)
• InChIKey: NNHYKGLMFGYVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0245268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6677281
• LogD (pH = 7.4): 1.2672095
• Log P: 1.6757132
• Molar Refractivity: 109.5975 cm^3
• Polarizability: 38.06794 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.29
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4