N-(3,5-dimethoxyphenyl)-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide

• ChemBase ID: 592681
• Molecular Formular: C25H31FN2O3
• Molecular Mass: 426.5236432
• Monoisotopic Mass: 426.23187108
• SMILES: c1(NC(=O)CCC2CN(C/C=C/c3ccc(F)cc3)CCC2)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C/C=C/c2ccc(cc2)F)cc(c1)OC
• InChI: InChI=1S/C25H31FN2O3/c1-30-23-15-22(16-24(17-23)31-2)27-25(29)12-9-20-6-4-14-28(18-20)13-3-5-19-7-10-21(26)11-8-19/h3,5,7-8,10-11,15-17,20H,4,6,9,12-14,18H2,1-2H3,(H,27,29)/b5-3+
• InChIKey: ZLFABGPEXUKBKS-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6939987
• LogD (pH = 7.4): 3.4450164
• Log P: 4.570454
• Molar Refractivity: 123.8204 cm^3
• Polarizability: 46.690742 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.81
• LOG S: -5.8
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7