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

• ChemBase ID: 669953
• Molecular Formular: C25H31FN2O3
• Molecular Mass: 426.5236432
• Monoisotopic Mass: 426.23187108
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C25H31FN2O3/c1-30-22-10-11-23(24(18-22)31-2)27-25(29)12-7-20-13-16-28(17-14-20)15-3-4-19-5-8-21(26)9-6-19/h3-6,8-11,18,20H,7,12-17H2,1-2H3,(H,27,29)/b4-3+
• InChIKey: IVYCPPJSUQDQRU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.80942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4593956
• LogD (pH = 7.4): 3.1614141
• Log P: 4.4925003
• Molar Refractivity: 123.8974 cm^3
• Polarizability: 46.69131 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: 4.22
• LOG S: -5.41
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7