N-[(3-methoxyphenyl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 639372
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC)ccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H29N3O3/c1-33-24-9-5-6-21(16-24)18-29-26(31)17-25-27(32)28-14-15-30(25)19-20-10-12-23(13-11-20)22-7-3-2-4-8-22/h2-13,16,25H,14-15,17-19H2,1H3,(H,28,32)(H,29,31)
• InChIKey: UQTPQKYLFGDFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(3-methoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9718629
• LogD (pH = 7.4): 3.1166775
• Log P: 3.1955473
• Molar Refractivity: 128.8954 cm^3
• Polarizability: 51.354412 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: 4.63
• LOG S: -3.32
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7