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

• ChemBase ID: 469430
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(C(=O)OC)cc3)CC2)CCOCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H30N2O4/c1-26-21(25)19-5-2-18(3-6-19)16-22-10-8-17(9-11-22)4-7-20(24)23-12-14-27-15-13-23/h2-3,5-6,17H,4,7-16H2,1H3
• InChIKey: ASQZFZRPLUQMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0943977
• LogD (pH = 7.4): 0.5476669
• Log P: 2.0463095
• Molar Refractivity: 104.8741 cm^3
• Polarizability: 40.65953 Å^3
• Polar Surface Area: 59.08 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: 2.15
• LOG S: -1.88
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6