(2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide

• ChemBase ID: 506527
• Molecular Formular: C26H31FN2O2
• Molecular Mass: 422.5349432
• Monoisotopic Mass: 422.23695646
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C26H31FN2O2/c27-23-8-4-6-21(18-23)10-13-26(30)29(24-11-12-24)20-22-7-5-9-25(19-22)31-17-16-28-14-2-1-3-15-28/h4-10,13,18-19,24H,1-3,11-12,14-17,20H2/b13-10+
• InChIKey: DZJSGFUJLSYTPW-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)prop-2-enamide
• Synonyms: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.70256
• LogD (pH = 7.4): 3.3597353
• Log P: 4.8205748
• Molar Refractivity: 123.34 cm^3
• Polarizability: 47.13519 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.23
• LOG S: -5.21
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9