(2E)-1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-methylbut-2-en-1-one

• ChemBase ID: 407072
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(C(=O)/C(=C/C)/C)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: C/C=C(/C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1)\C
• InChI: InChI=1S/C24H35N3O2/c1-3-20(2)24(29)27-13-7-10-22(19-27)11-12-23(28)26-16-14-25(15-17-26)18-21-8-5-4-6-9-21/h3-6,8-9,22H,7,10-19H2,1-2H3/b20-3+
• InChIKey: STENCZGMFNQGNG-BIMFAAKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-methylbut-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-methylbut-2-en-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(2E)-2-methyl-2-butenoyl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3389585
• LogD (pH = 7.4): 2.7728126
• Log P: 2.9517791
• Molar Refractivity: 118.6969 cm^3
• Polarizability: 45.724533 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -2.85
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6