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

• ChemBase ID: 666766
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N5O/c1-16-8-9-19(11-17(16)2)25-20-6-4-10-26(13-20)22(28)18-5-3-7-21(12-18)27-14-23-24-15-27/h3,5,7-9,11-12,14-15,20,25H,4,6,10,13H2,1-2H3
• InChIKey: IOTGCEAWHXMKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6911457
• LogD (pH = 7.4): 2.838611
• Log P: 2.8408575
• Molar Refractivity: 124.6708 cm^3
• Polarizability: 42.110283 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: 2.15
• LOG S: -3.77
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4