1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 840527
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(C(=O)CCN2CCOCC2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-24-18-4-6-19(7-5-18)26-16-17-3-2-9-22(15-17)20(23)8-10-21-11-13-25-14-12-21/h4-7,17H,2-3,8-16H2,1H3
• InChIKey: SVVDAIBONYOFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• Synonyms: 4-(3-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.316055
• LogD (pH = 7.4): 1.1351379
• Log P: 1.323772
• Molar Refractivity: 100.6288 cm^3
• Polarizability: 39.438168 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.54
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7