N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]pent-4-enamide

• ChemBase ID: 509583
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)CCC=C)ccc2)CC1
• Canonical SMILES: C=CCCC(=O)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C27H37N3O2/c1-4-5-13-27(31)28-14-8-19-32-25-11-7-10-24(20-25)21-29-15-17-30(18-16-29)26-12-6-9-22(2)23(26)3/h4,6-7,9-12,20H,1,5,8,13-19,21H2,2-3H3,(H,28,31)
• InChIKey: CYECBNWQFCLDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]pent-4-enamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]pent-4-enamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.67359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6758537
• LogD (pH = 7.4): 4.3904533
• Log P: 4.8895617
• Molar Refractivity: 133.8269 cm^3
• Polarizability: 50.993973 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.7
• LOG S: -5.41
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 11