2-(1-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase ID: 330452
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc(c(cc2)C)C)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-16-8-9-19(12-17(16)2)22(28)26-11-5-6-18(13-26)14-27-15-21(24-25-27)20-7-3-4-10-23-20/h3-4,7-10,12,15,18H,5-6,11,13-14H2,1-2H3
• InChIKey: WKHQELDUNRXXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-(1-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 2-(1-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8583515
• LogD (pH = 7.4): 3.8583586
• Log P: 3.8583589
• Molar Refractivity: 120.7481 cm^3
• Polarizability: 42.60735 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.49
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7