N-[1-(2-phenylethyl)piperidin-3-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 479141
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(20-11-5-4-10-19(20)21-23-16-24-26-21)25-18-9-6-13-27(15-18)14-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,16,18H,6,9,12-15H2,(H,25,28)(H,23,24,26)
• InChIKey: PBSUNHYQXFHRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.965685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5933001
• LogD (pH = 7.4): 2.3662019
• Log P: 2.9346657
• Molar Refractivity: 122.9036 cm^3
• Polarizability: 42.57995 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.98
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6