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

• ChemBase ID: 714394
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3ccc(Cl)cc3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1)Cl)C(=O)NC1CC1
• InChI: InChI=1S/C23H27ClN2O3/c1-28-21-9-4-17(23(27)25-19-7-8-19)14-22(21)29-20-10-12-26(13-11-20)15-16-2-5-18(24)6-3-16/h2-6,9,14,19-20H,7-8,10-13,15H2,1H3,(H,25,27)
• InChIKey: QTLDXADPOAIIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5541666
• LogD (pH = 7.4): 3.194657
• Log P: 3.5531082
• Molar Refractivity: 115.0392 cm^3
• Polarizability: 44.45442 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: 3.65
• LOG S: -5.12
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6