2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 316126
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)16-26-11-8-19(9-12-26)15-25-22(28)14-21-23(29)24-10-13-27(21)17-20-6-4-3-5-7-20/h3-7,18-19,21H,8-17H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: DSQAFOJYJNVVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[(1-isobutyl-4-piperidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.342414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8964548
• LogD (pH = 7.4): -0.87072
• Log P: 1.7132303
• Molar Refractivity: 116.6967 cm^3
• Polarizability: 45.646675 Å^3
• Polar Surface Area: 64.68 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: 3.03
• LOG S: -1.44
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7