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

• ChemBase ID: 359354
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCC1CC1
• InChI: InChI=1S/C23H27N3O3/c27-22(25-15-17-9-10-17)14-21-23(28)24-11-12-26(21)16-18-5-4-8-20(13-18)29-19-6-2-1-3-7-19/h1-8,13,17,21H,9-12,14-16H2,(H,24,28)(H,25,27)
• InChIKey: TZTUGGNPEZKWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.570465
• LogD (pH = 7.4): 2.2414346
• Log P: 2.2623847
• Molar Refractivity: 110.8662 cm^3
• Polarizability: 43.39453 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.95
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8