methyl 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase ID: 425408
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(Cc2cc(C(=O)OC)ccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-20(23)18-6-4-5-17(15-18)16-22-9-3-2-7-19(22)8-10-21-11-13-25-14-12-21/h4-6,15,19H,2-3,7-14,16H2,1H3
• InChIKey: RHEDOLXEHDODDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)benzoate
• Synonyms: methyl 3-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1827198
• LogD (pH = 7.4): 1.0306898
• Log P: 2.6883566
• Molar Refractivity: 100.3972 cm^3
• Polarizability: 39.129276 Å^3
• Polar Surface Area: 42.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.44
• LOG S: -2.8
• Polar Surface Area: 42.01 Å^2