1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 728251
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CN2CCOCC2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-16-4-6-18(7-5-16)24-15-17-3-2-8-21(13-17)19(22)14-20-9-11-23-12-10-20/h4-7,17H,2-3,8-15H2,1H3
• InChIKey: IYKAZOQXLNEEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-methylphenoxymethyl)piperidin-1-yl]-2-(morpholin-4-yl)ethanone
• Synonyms: 4-(2-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3698388
• LogD (pH = 7.4): 1.7500271
• Log P: 1.757852
• Molar Refractivity: 94.5074 cm^3
• Polarizability: 36.8375 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -3.89
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5