N-(2-acetamidoethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 823319
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCNC(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-15(26)22-9-10-23-20(27)13-19-21(28)24-11-12-25(19)14-17-7-4-6-16-5-2-3-8-18(16)17/h2-8,19H,9-14H2,1H3,(H,22,26)(H,23,27)(H,24,28)
• InChIKey: DMWMHYZTCPHWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidoethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2-acetamidoethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178059
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6120304
• LogD (pH = 7.4): -0.18336508
• Log P: -0.007140265
• Molar Refractivity: 106.5272 cm^3
• Polarizability: 42.50521 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.95
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 7