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

• ChemBase ID: 794917
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c(F)cccc3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccccc1F)C(=O)NC1CC1
• InChI: InChI=1S/C23H27FN2O3/c1-28-21-9-6-16(23(27)25-18-7-8-18)14-22(21)29-19-10-12-26(13-11-19)15-17-4-2-3-5-20(17)24/h2-6,9,14,18-19H,7-8,10-13,15H2,1H3,(H,25,27)
• InChIKey: UNWMNKPGDIKEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0607895
• LogD (pH = 7.4): 2.7142231
• Log P: 3.0917654
• Molar Refractivity: 110.4508 cm^3
• Polarizability: 42.251274 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: 3.08
• LOG S: -4.57
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6