1-cyclopropyl-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 593842
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(CC(C(=O)NCc2c(Cn3nccc3)cccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H24N4O2/c25-19-9-6-17(14-24(19)18-7-8-18)20(26)21-12-15-4-1-2-5-16(15)13-23-11-3-10-22-23/h1-5,10-11,17-18H,6-9,12-14H2,(H,21,26)
• InChIKey: MGFSJPIFLFQDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-6-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-cyclopropyl-6-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.346209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2262684
• LogD (pH = 7.4): 1.2263901
• Log P: 1.2263917
• Molar Refractivity: 109.9002 cm^3
• Polarizability: 37.86653 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -3.07
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6