N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide

• ChemBase ID: 457713
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-30-23-11-5-7-21(17-23)18-26-24(28)13-12-20-8-6-15-27(19-20)25(29)14-16-31-22-9-3-2-4-10-22/h2-5,7,9-11,17,20H,6,8,12-16,18-19H2,1H3,(H,26,28)
• InChIKey: QMBQBAQCWZXENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenoxypropanoyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(3-phenoxypropanoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4985285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9387498
• LogD (pH = 7.4): 2.93875
• Log P: 2.93875
• Molar Refractivity: 120.1965 cm^3
• Polarizability: 46.900867 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.69
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9