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

• ChemBase ID: 384842
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: C(=O)(c1c[nH]nc1)N1CCC(N2CC(C(=O)NCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1c[nH]nc1)NCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c28-21(23-13-17-5-2-1-3-6-17)18-7-4-10-27(16-18)20-8-11-26(12-9-20)22(29)19-14-24-25-15-19/h1-3,5-6,14-15,18,20H,4,7-13,16H2,(H,23,28)(H,24,25)
• InChIKey: PBQIAEXUDKPVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.094689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4049242
• LogD (pH = 7.4): -1.0979612
• Log P: 0.5464999
• Molar Refractivity: 113.6277 cm^3
• Polarizability: 42.947323 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -3.78
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5