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

• ChemBase ID: 493770
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: n1n(cc(c1)CNC(=O)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H37N5O/c1-3-30-18-21(17-27-30)16-26-25(31)22-8-14-29(15-9-22)24-10-12-28(13-11-24)19-23-7-5-4-6-20(23)2/h4-7,17-18,22,24H,3,8-16,19H2,1-2H3,(H,26,31)
• InChIKey: PPAXXXULZSLKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.531754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8599992
• LogD (pH = 7.4): -0.3748083
• Log P: 2.4538553
• Molar Refractivity: 138.4584 cm^3
• Polarizability: 48.84483 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.82
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6