4-[3-(2-phenylethyl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 343676
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c2cc(C(=O)N3CC(CCc4ccccc4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(19-10-11-22-20(13-19)26-15-23-24-16-26)25-12-4-7-18(14-25)9-8-17-5-2-1-3-6-17/h1-3,5-6,10-11,13,15-16,18H,4,7-9,12,14H2
• InChIKey: ZEPDSQAXVJCJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-phenylethyl)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 4-[3-(2-phenylethyl)piperidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 4-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.688704
• LogD (pH = 7.4): 2.6890125
• Log P: 2.6890163
• Molar Refractivity: 117.1616 cm^3
• Polarizability: 39.48029 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.33
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5