1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 415591
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: c1(cn(nc1)CC)CN1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H34N6O/c1-2-29-17-19(14-26-29)16-27-12-8-22(9-13-27)28-11-5-6-20(18-28)23(30)25-15-21-7-3-4-10-24-21/h3-4,7,10,14,17,20,22H,2,5-6,8-9,11-13,15-16,18H2,1H3,(H,25,30)
• InChIKey: JIPPRPZVBAXZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 130.5841 cm^3
• Polarizability: 46.173233 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Donor: 1
• LogD (pH = 5.5): -3.4509368
• LogD (pH = 7.4): -1.6805996
• Log P: 0.9601409
• Acid pKa: 14.325986
• H Acceptors: 5

供应商提供(Chembridge)

• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• H Donor: 1
• Log P: 0.4
• LOG S: -1.24
• H Acceptors: 5