1-(3-phenylpropyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 398135
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCC(Cn2nccc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)C(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C24H32N4O2/c29-23-10-9-22(19-27(23)14-4-8-20-6-2-1-3-7-20)24(30)26-16-11-21(12-17-26)18-28-15-5-13-25-28/h1-3,5-7,13,15,21-22H,4,8-12,14,16-19H2
• InChIKey: BHEMJMCMNVSKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-(3-phenylpropyl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(3-phenylpropyl)-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.263607
• LogD (pH = 7.4): 2.2637415
• Log P: 2.2637432
• Molar Refractivity: 128.6681 cm^3
• Polarizability: 45.23291 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7