2-(2-phenylethyl)-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine

• ChemBase ID: 393107
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O/c30-25(24-20-28(27-26-24)18-9-14-21-10-3-1-4-11-21)29-19-8-7-15-23(29)17-16-22-12-5-2-6-13-22/h1-6,10-13,20,23H,7-9,14-19H2
• InChIKey: MXQLTGXMCPLOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine
• IUPAC Traditional name: 2-(2-phenylethyl)-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidine
• Synonyms: 2-(2-phenylethyl)-1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.529612
• LogD (pH = 7.4): 5.529612
• Log P: 5.529612
• Molar Refractivity: 131.5676 cm^3
• Polarizability: 45.82819 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.53
• LOG S: -6.71
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8