1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase ID: 513861
• Molecular Formular: C25H38N4O3
• Molecular Mass: 442.59422
• Monoisotopic Mass: 442.2943911
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C25H38N4O3/c30-24(27-17-15-26(16-18-27)20-22-6-2-1-3-7-22)10-9-23-8-4-12-28(21-23)25(31)11-14-29-13-5-19-32-29/h1-3,6-7,23H,4-5,8-21H2
• InChIKey: LGFFDGLGZXUNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.56967306
• LogD (pH = 7.4): 0.86434317
• Log P: 1.0433116
• Molar Refractivity: 125.9956 cm^3
• Polarizability: 49.29237 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -0.67
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 8