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

• ChemBase ID: 690586
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)C)C)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N5O/c1-15-9-10-17(12-16(15)2)25-18-6-5-11-27(13-18)22(28)20-8-4-3-7-19(20)21-23-14-24-26-21/h3-4,7-10,12,14,18,25H,5-6,11,13H2,1-2H3,(H,23,24,26)
• InChIKey: VOJCPRMFQLGVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8237295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8484457
• LogD (pH = 7.4): 3.9806123
• Log P: 3.99863
• Molar Refractivity: 124.7788 cm^3
• Polarizability: 42.110115 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.63
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4