1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase ID: 490856
• Molecular Formular: C26H31N5O
• Molecular Mass: 429.55724
• Monoisotopic Mass: 429.25286064
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C26H31N5O/c32-26(30-17-9-10-21(19-30)18-29-15-7-8-16-29)24-20-31(28-27-24)25(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,11-14,20-21,25H,7-10,15-19H2
• InChIKey: AVNQALCVQATHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7410713
• LogD (pH = 7.4): 1.953376
• Log P: 4.1475472
• Molar Refractivity: 138.4249 cm^3
• Polarizability: 48.533062 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.82
• LOG S: -4.96
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6