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

• ChemBase ID: 331624
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C27H34N4O2/c32-26(30-18-16-29(17-19-30)21-24-6-2-1-3-7-24)13-11-25-9-5-15-31(22-25)27(33)12-10-23-8-4-14-28-20-23/h1-4,6-8,10,12,14,20,25H,5,9,11,13,15-19,21-22H2/b12-10+
• InChIKey: DEAKOTSJUWQLGD-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86614764
• LogD (pH = 7.4): 2.3750248
• Log P: 2.5550601
• Molar Refractivity: 132.2779 cm^3
• Polarizability: 50.81125 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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