N-cyclopropyl-2-({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 749891
• Molecular Formular: C25H29FN2O3
• Molecular Mass: 424.5077632
• Monoisotopic Mass: 424.21622102
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C/C=C/c1ccc(cc1)F)C(=O)NC1CC1
• InChI: InChI=1S/C25H29FN2O3/c1-30-22-10-11-23(25(29)27-20-8-9-20)24(17-22)31-21-12-15-28(16-13-21)14-2-3-18-4-6-19(26)7-5-18/h2-7,10-11,17,20-21H,8-9,12-16H2,1H3,(H,27,29)/b3-2+
• InChIKey: AUNAAJAULZZUED-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.390217
• LogD (pH = 7.4): 3.1287599
• Log P: 3.7016811
• Molar Refractivity: 120.7694 cm^3
• Polarizability: 45.76048 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -5.79
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7