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

• ChemBase ID: 353092
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: N1(C(=O)/C=C/c2ccncc2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C27H34N4O2/c32-26(30-19-17-29(18-20-30)21-24-5-2-1-3-6-24)11-9-25-7-4-16-31(22-25)27(33)10-8-23-12-14-28-15-13-23/h1-3,5-6,8,10,12-15,25H,4,7,9,11,16-22H2/b10-8+
• InChIKey: WGVVCNGKLNNMON-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81225127
• LogD (pH = 7.4): 2.3741114
• Log P: 2.5550601
• Molar Refractivity: 132.2779 cm^3
• Polarizability: 50.81001 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.63