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

• ChemBase ID: 731051
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1C2CC3CC1CC(C2)C3)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C27H33N3O2/c31-25(29-26-21-11-17-10-18(13-21)14-22(26)12-17)15-24-27(32)28-8-9-30(24)16-20-6-3-5-19-4-1-2-7-23(19)20/h1-7,17-18,21-22,24,26H,8-16H2,(H,28,32)(H,29,31)
• InChIKey: GQVPTBAAMKFIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.349037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6087719
• LogD (pH = 7.4): 2.9925468
• Log P: 3.1467996
• Molar Refractivity: 124.5838 cm^3
• Polarizability: 50.18517 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.73
• LOG S: -3.06
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5