1-(2-phenylethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one

• ChemBase ID: 521808
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(CC(=O)N(CC1)CCc1ccccc1)C(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)CCc1ccccc1)CCCN1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(10-7-14-22-12-5-2-6-13-22)24-17-16-23(21(26)18-24)15-11-19-8-3-1-4-9-19/h1,3-4,8-9H,2,5-7,10-18H2
• InChIKey: QLAGIEICPSIZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-phenylethyl)-4-[4-(piperidin-1-yl)butanoyl]piperazin-2-one
• Synonyms: 1-(2-phenylethyl)-4-[4-(1-piperidinyl)butanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.461016
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7083443
• LogD (pH = 7.4): -0.33768374
• Log P: 1.6446046
• Molar Refractivity: 104.3835 cm^3
• Polarizability: 40.437023 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.93
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7