N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 328417
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C25H31N5O/c31-25(23-20-30(28-27-23)18-10-13-21-11-4-1-5-12-21)26-19-24(22-14-6-2-7-15-22)29-16-8-3-9-17-29/h1-2,4-7,11-12,14-15,20,24H,3,8-10,13,16-19H2,(H,26,31)
• InChIKey: ZDOMLHDYGWJZOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-phenyl-2-(1-piperidinyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0537066
• LogD (pH = 7.4): 3.8243248
• Log P: 4.5913506
• Molar Refractivity: 135.334 cm^3
• Polarizability: 47.350742 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: 4.32
• LOG S: -5.34
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9