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

• ChemBase ID: 561850
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: N1(C(=O)/C=C/c2ncccc2)CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C22H32N4O2/c1-2-24-15-17-26(18-16-24)21(27)8-6-19-10-13-25(14-11-19)22(28)9-7-20-5-3-4-12-23-20/h3-5,7,9,12,19H,2,6,8,10-11,13-18H2,1H3/b9-7+
• InChIKey: SNCAGCGAXJXDTM-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5220564
• LogD (pH = 7.4): 1.0751506
• Log P: 1.3431023
• Molar Refractivity: 112.0438 cm^3
• Polarizability: 43.05534 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -2.61
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5