3-benzyl-4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-2-one

• ChemBase ID: 578941
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)23-11-8-18(9-12-23)15-20(25)24-13-10-22-21(26)19(24)14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,22,26)
• InChIKey: UGVQCTMNCFJMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[2-(1-isopropylpiperidin-4-yl)acetyl]piperazin-2-one
• Synonyms: 3-benzyl-4-[(1-isopropylpiperidin-4-yl)acetyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5207413
• LogD (pH = 7.4): -0.11062026
• Log P: 1.8139565
• Molar Refractivity: 103.6755 cm^3
• Polarizability: 40.436913 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.99
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5