1-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 397318
• Molecular Formular: C23H32N6O2
• Molecular Mass: 424.53918
• Monoisotopic Mass: 424.25867429
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O2/c1-2-29-21(8-12-26-29)23(31)27-14-9-20(10-15-27)28-13-5-6-18(17-28)22(30)25-16-19-7-3-4-11-24-19/h3-4,7-8,11-12,18,20H,2,5-6,9-10,13-17H2,1H3,(H,25,30)
• InChIKey: SPGDMNQQDGESEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -1.35
• Polar Surface Area: 83.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.173842
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1532075
• LogD (pH = 7.4): -1.830485
• Log P: 0.23673764
• Molar Refractivity: 130.7907 cm^3
• Polarizability: 45.6598 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6