1-[1-(2,2-diphenylethyl)piperidin-3-yl]-N-(3-hydroxypropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 385237
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(nnn(c1)C1CN(CC(c2ccccc2)c2ccccc2)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N5O2/c31-16-8-14-26-25(32)24-19-30(28-27-24)22-13-7-15-29(17-22)18-23(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,19,22-23,31H,7-8,13-18H2,(H,26,32)
• InChIKey: GBNYCTDLONEONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723762
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48391032
• LogD (pH = 7.4): 0.93496424
• Log P: 2.8463745
• Molar Refractivity: 137.2437 cm^3
• Polarizability: 47.963303 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.49
• LOG S: -5.2
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 9