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

• ChemBase ID: 522180
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: c1(nnn(c1)C1CCN(CC(c2ccccc2)c2ccccc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-28(16-17-31)25(32)24-19-30(27-26-24)22-12-14-29(15-13-22)18-23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,19,22-23,31H,12-18H2,1H3
• InChIKey: NMNVXTCVZAZEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8518901
• LogD (pH = 7.4): 0.36757565
• Log P: 2.5526881
• Molar Refractivity: 137.4958 cm^3
• Polarizability: 47.963245 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -4.17
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8