N-[(3-methoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 845688
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1(C(=O)C2CCOCC2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C22H32N2O4/c1-27-20-6-2-4-18(14-20)15-23-21(25)8-7-17-5-3-11-24(16-17)22(26)19-9-12-28-13-10-19/h2,4,6,14,17,19H,3,5,7-13,15-16H2,1H3,(H,23,25)
• InChIKey: CPERAQHCPWJDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(oxane-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.504775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6058381
• LogD (pH = 7.4): 1.6058394
• Log P: 1.6058394
• Molar Refractivity: 108.2857 cm^3
• Polarizability: 42.126198 Å^3
• Polar Surface Area: 67.87 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: 0.31
• LOG S: -3.36
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6