N-phenyl-3-({1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)propanamide

• ChemBase ID: 831816
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C19H26N6O2/c26-18(22-16-7-2-1-3-8-16)9-12-21-19(27)17-14-25(24-23-17)13-10-15-6-4-5-11-20-15/h1-3,7-8,14-15,20H,4-6,9-13H2,(H,21,27)(H,22,26)
• InChIKey: OUIVFGPYZOAPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-3-({1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}formamido)propanamide
• IUPAC Traditional name: N-phenyl-3-({1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazol-4-yl}formamido)propanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.745473
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9976192
• LogD (pH = 7.4): -1.5809288
• Log P: 1.0695466
• Molar Refractivity: 115.3848 cm^3
• Polarizability: 39.04859 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.4
• LOG S: -2.24
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 8