1-[3-(1H-1,2,4-triazol-5-yl)benzoyl]piperidine-3-carbonitrile

• ChemBase ID: 738016
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: N1(C(=O)c2cc(c3ncn[nH]3)ccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C15H15N5O/c16-8-11-3-2-6-20(9-11)15(21)13-5-1-4-12(7-13)14-17-10-18-19-14/h1,4-5,7,10-11H,2-3,6,9H2,(H,17,18,19)
• InChIKey: YKFGVMVXIGYSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,4-triazol-5-yl)benzoyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[3-(2H-1,2,4-triazol-3-yl)benzoyl]piperidine-3-carbonitrile
• Synonyms: 1-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.269182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1998029
• LogD (pH = 7.4): 1.1470175
• Log P: 1.2006398
• Molar Refractivity: 90.1001 cm^3
• Polarizability: 29.523033 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -4.24
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2