4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazin-2-one

• ChemBase ID: 690646
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: N1(C(=O)C2CCN(C3CCN(CC3)CCCc3ccccc3)CC2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C24H36N4O2/c29-23-19-28(18-12-25-23)24(30)21-8-16-27(17-9-21)22-10-14-26(15-11-22)13-4-7-20-5-2-1-3-6-20/h1-3,5-6,21-22H,4,7-19H2,(H,25,29)
• InChIKey: BMTCRXWSZOADEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazin-2-one
• IUPAC Traditional name: 4-{1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carbonyl}piperazin-2-one
• Synonyms: 4-{[1'-(3-phenylpropyl)-1,4'-bipiperidin-4-yl]carbonyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.354269
• LogD (pH = 7.4): -1.8032619
• Log P: 1.1113906
• Molar Refractivity: 120.2398 cm^3
• Polarizability: 46.68501 Å^3
• Polar Surface Area: 55.89 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: 1.27
• LOG S: -0.76
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6