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

• ChemBase ID: 451721
• Molecular Formular: C26H31ClN2O2
• Molecular Mass: 438.98954
• Monoisotopic Mass: 438.20740592
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C26H31ClN2O2/c27-25-10-3-2-8-22(25)11-14-26(30)29(23-12-13-23)20-21-7-6-9-24(19-21)31-18-17-28-15-4-1-5-16-28/h2-3,6-11,14,19,23H,1,4-5,12-13,15-18,20H2/b14-11+
• InChIKey: HIDPNWQKBFECCX-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1639028
• LogD (pH = 7.4): 3.8210778
• Log P: 5.2819176
• Molar Refractivity: 127.9284 cm^3
• Polarizability: 49.357185 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.8
• LOG S: -5.45
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9