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

• ChemBase ID: 690509
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(C)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)9-10-23-21(26)14-20-22(27)24-11-12-25(20)15-17-7-8-18-5-3-4-6-19(18)13-17/h3-8,13,16,20H,9-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: PKFNQSNZLKYEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3411644
• LogD (pH = 7.4): 2.4999769
• Log P: 2.5819151
• Molar Refractivity: 107.5558 cm^3
• Polarizability: 43.166424 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7