N-(2-phenylethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 697580
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)n[nH]cc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1)NCCc1ccccc1
• InChI: InChI=1S/C23H31N5O2/c29-22(24-12-8-18-5-2-1-3-6-18)19-7-4-14-28(17-19)20-10-15-27(16-11-20)23(30)21-9-13-25-26-21/h1-3,5-6,9,13,19-20H,4,7-8,10-12,14-17H2,(H,24,29)(H,25,26)
• InChIKey: OOHDVQJPBAQPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)-1-[1-(1H-pyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-phenylethyl)-1'-(1H-pyrazol-3-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.376214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7207026
• LogD (pH = 7.4): -0.38672596
• Log P: 1.3729554
• Molar Refractivity: 118.0107 cm^3
• Polarizability: 44.79333 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.37
• LOG S: -2.5
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6