(2E)-3-(3-fluorophenyl)-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide

• ChemBase ID: 319899
• Molecular Formular: C27H30FN5O2
• Molecular Mass: 475.5578032
• Monoisotopic Mass: 475.23835345
• SMILES: c1(N2CCN(Cc3ccc(cc3)OCCCNC(=O)/C=C/c3cc(F)ccc3)CC2)ncccn1
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C27H30FN5O2/c28-24-5-1-4-22(20-24)8-11-26(34)29-14-3-19-35-25-9-6-23(7-10-25)21-32-15-17-33(18-16-32)27-30-12-2-13-31-27/h1-2,4-13,20H,3,14-19,21H2,(H,29,34)/b11-8+
• InChIKey: ZSVMJVSRTBZCTL-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]prop-2-enamide
• Synonyms: (2E)-3-(3-fluorophenyl)-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]acrylamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -6.43

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.959305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1541164
• LogD (pH = 7.4): 3.6306028
• Log P: 3.834443
• Molar Refractivity: 137.1144 cm^3
• Polarizability: 51.286858 Å^3
• Polar Surface Area: 70.59 Å^2