N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 557800
• Molecular Formular: C24H29ClN2O4
• Molecular Mass: 444.95106
• Monoisotopic Mass: 444.1815851
• SMILES: N1(C(=O)COc2ccc(cc2)C)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C24H29ClN2O4/c1-17-5-9-20(10-6-17)31-16-24(29)27-13-3-4-18(15-27)7-12-23(28)26-19-8-11-22(30-2)21(25)14-19/h5-6,8-11,14,18H,3-4,7,12-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: ZDNHFRPSNWPEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1122985
• LogD (pH = 7.4): 4.1122985
• Log P: 4.1122985
• Molar Refractivity: 122.2889 cm^3
• Polarizability: 46.875404 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -5.75
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7