3-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase ID: 492374
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-17-3-2-4-20(15-17)25-22(27)10-5-18-11-13-26(14-12-18)23(28)16-29-21-8-6-19(24)7-9-21/h2-4,6-9,15,18H,5,10-14,16H2,1H3,(H,25,27)
• InChIKey: XHIUKDOXYYMRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• Synonyms: 3-{1-[(4-chlorophenoxy)acetyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.192016
• LogD (pH = 7.4): 4.192016
• Log P: 4.192016
• Molar Refractivity: 115.9027 cm^3
• Polarizability: 44.318325 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.5
• LOG S: -5.87
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7