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

• ChemBase ID: 838413
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccccc1Cl)C(=O)NC1CC1
• InChI: InChI=1S/C23H27ClN2O3/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: MMCROMHQEOAFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5089698
• LogD (pH = 7.4): 3.1675293
• Log P: 3.5531082
• Molar Refractivity: 115.0392 cm^3
• Polarizability: 44.45954 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: 3.93
• LOG S: -4.84
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6