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

• ChemBase ID: 665194
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1(C(=O)Cc2c(OC)cccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C25H32N2O4/c1-18-15-21(30-2)11-12-22(18)26-24(28)13-10-19-7-6-14-27(17-19)25(29)16-20-8-4-5-9-23(20)31-3/h4-5,8-9,11-12,15,19H,6-7,10,13-14,16-17H2,1-3H3,(H,26,28)
• InChIKey: CYSMQKYEHVWJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6680188
• LogD (pH = 7.4): 3.6680188
• Log P: 3.6680188
• Molar Refractivity: 122.7071 cm^3
• Polarizability: 46.811817 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: 4.55
• LOG S: -5.49
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6