N-cyclopropyl-2-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase ID: 666787
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccccc1F)C(=O)NC1CC1
• InChI: InChI=1S/C23H27FN2O3/c1-28-19-8-9-20(23(27)25-17-6-7-17)22(14-19)29-18-10-12-26(13-11-18)15-16-4-2-3-5-21(16)24/h2-5,8-9,14,17-18H,6-7,10-13,15H2,1H3,(H,25,27)
• InChIKey: PTBMUWLXRNSZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-{[1-(2-fluorobenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0274893
• LogD (pH = 7.4): 2.6936746
• Log P: 3.0917654
• Molar Refractivity: 110.4508 cm^3
• Polarizability: 42.251842 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.61
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6