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

• ChemBase ID: 571548
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-16-6-5-9-19(14-16)25-12-10-17(11-13-25)22-21(27)20-15-26(24-23-20)18-7-3-2-4-8-18/h2-9,14-15,17H,10-13H2,1H3,(H,22,27)
• InChIKey: SMGKHXSTPZVPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.284096
• LogD (pH = 7.4): 3.5646255
• Log P: 3.5697029
• Molar Refractivity: 107.3706 cm^3
• Polarizability: 40.34963 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.35
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4