N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 744177
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(NC(=O)N2CCC(CC2)(c2cnccc2)O)n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C21H27N5O2/c27-20(24-19-8-12-23-26(19)16-17-5-2-1-3-6-17)25-13-9-21(28,10-14-25)18-7-4-11-22-15-18/h1-2,4,7-8,11-12,15,17,28H,3,5-6,9-10,13-14,16H2,(H,24,27)
• InChIKey: XZSVCIFTBIELGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.129883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.288358
• LogD (pH = 7.4): 1.3421614
• Log P: 1.3429044
• Molar Refractivity: 120.479 cm^3
• Polarizability: 40.948864 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.33
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4