1-phenyl-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazin-2-one

• ChemBase ID: 684597
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: N1(C(=O)CN(CC1)CC1CCN(CC1)C(C)C)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H29N3O/c1-16(2)21-10-8-17(9-11-21)14-20-12-13-22(19(23)15-20)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3
• InChIKey: GQVGWUORXRMWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-[(1-isopropylpiperidin-4-yl)methyl]-1-phenylpiperazin-2-one
• Synonyms: 4-[(1-isopropyl-4-piperidinyl)methyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.542025
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5339923
• LogD (pH = 7.4): -0.35936853
• Log P: 2.0557857
• Molar Refractivity: 94.9334 cm^3
• Polarizability: 37.07519 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -3.88
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4