4-(piperidine-1-carbonyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase ID: 331983
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(16-4-6-18(7-5-16)25-14-21-22-15-25)24-12-8-17(9-13-24)20(27)23-10-2-1-3-11-23/h4-7,14-15,17H,1-3,8-13H2
• InChIKey: VLBZDLZPASGIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-1-carbonyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-(piperidine-1-carbonyl)-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidine
• Synonyms: 4-(1-piperidinylcarbonyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6377006
• LogD (pH = 7.4): 0.6378356
• Log P: 0.63783735
• Molar Refractivity: 115.2339 cm^3
• Polarizability: 39.380035 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.55
• LOG S: -2.35
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3