1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}propan-1-one

• ChemBase ID: 704377
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(C(=O)CCC2CN(C/C(=C/c3occc3)/C)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c1-23(19-26-10-6-18-32-26)20-29-13-5-9-25(22-29)11-12-27(31)30-16-14-28(15-17-30)21-24-7-3-2-4-8-24/h2-4,6-8,10,18-19,25H,5,9,11-17,20-22H2,1H3/b23-19+
• InChIKey: HUWJIHFFBLPXSN-FCDQGJHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.57376546
• LogD (pH = 7.4): 2.6258545
• Log P: 3.8244028
• Molar Refractivity: 131.3515 cm^3
• Polarizability: 50.749268 Å^3
• Polar Surface Area: 39.93 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: 4.62
• LOG S: -3.15
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 8