N-[2-(1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidin-4-yl)ethyl]acetamide

• ChemBase ID: 415861
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H34N4O3/c1-19(31)27-12-9-20-10-14-29(15-11-20)25(32)17-24-26(33)28-13-16-30(24)18-22-7-4-6-21-5-2-3-8-23(21)22/h2-8,20,24H,9-18H2,1H3,(H,27,31)(H,28,33)
• InChIKey: IBAIFBPDUBHRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidin-4-yl)ethyl]acetamide
• Synonyms: N-[2-(1-{2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.377392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5328048
• LogD (pH = 7.4): 0.88257086
• Log P: 1.0519131
• Molar Refractivity: 128.3519 cm^3
• Polarizability: 50.98897 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -1.51
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7