3-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 359902
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-20(17-8-4-10-22-12-17)18-9-5-11-25(14-18)21(28)19-15-26(24-23-19)13-16-6-2-1-3-7-16/h4,8,10,12,15-16,18H,1-3,5-7,9,11,13-14H2
• InChIKey: QLSMJZHKASBRPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-{1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperidine-3-carbonyl}pyridine
• Synonyms: (1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843189
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5764093
• LogD (pH = 7.4): 2.583845
• Log P: 2.5839407
• Molar Refractivity: 117.4513 cm^3
• Polarizability: 40.27512 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -3.62
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5