1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2-(1-propylpiperidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 457112
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CCNC(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-2-14-26-16-11-20(12-17-26)10-13-23-22(28)21-18-27(25-24-21)15-6-9-19-7-4-3-5-8-19/h3-9,18,20H,2,10-17H2,1H3,(H,23,28)/b9-6+
• InChIKey: IKCBMWBBIMLJFI-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2-(1-propylpiperidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2-(1-propylpiperidin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[2-(1-propyl-4-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.730827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.095245466
• LogD (pH = 7.4): 1.0620003
• Log P: 3.4471836
• Molar Refractivity: 126.0724 cm^3
• Polarizability: 43.26869 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -5.45
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7