N-(4-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-amine

• ChemBase ID: 695781
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C21H23N5O2/c1-28-18-10-8-16(9-11-18)24-17-5-4-12-25(13-17)21(27)19-6-2-3-7-20(19)26-15-22-14-23-26/h2-3,6-11,14-15,17,24H,4-5,12-13H2,1H3
• InChIKey: RVQIRTAXEVQRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-methoxyphenyl)-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-amine
• Synonyms: N-(4-methoxyphenyl)-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8893259
• LogD (pH = 7.4): 2.2458017
• Log P: 2.2529294
• Molar Refractivity: 110.4228 cm^3
• Polarizability: 41.088974 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.84
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5