2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase ID: 355816
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1CCCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCN1CCCC1
• InChI: InChI=1S/C25H32N4O3/c30-24(26-11-15-28-13-4-5-14-28)18-23-25(31)27-12-16-29(23)19-20-7-6-10-22(17-20)32-21-8-2-1-3-9-21/h1-3,6-10,17,23H,4-5,11-16,18-19H2,(H,26,30)(H,27,31)
• InChIKey: IFZGHXSOXCIXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(pyrrolidin-1-yl)ethyl]acetamide
• Synonyms: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[2-(1-pyrrolidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7103982
• LogD (pH = 7.4): 0.70011926
• Log P: 1.9062494
• Molar Refractivity: 124.4843 cm^3
• Polarizability: 48.60529 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.25
• LOG S: -2.34
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9