5-{[methyl({[3-(2-{4-[4-(morpholin-4-yl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase ID: 558406
• Molecular Formular: C30H41N5O4
• Molecular Mass: 535.67764
• Monoisotopic Mass: 535.31585482
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1)CC1CCC(=O)N1
• InChI: InChI=1S/C30H41N5O4/c1-32(23-26-7-10-29(36)31-26)22-24-3-2-4-28(21-24)39-20-15-33-11-13-35(14-12-33)30(37)25-5-8-27(9-6-25)34-16-18-38-19-17-34/h2-6,8-9,21,26H,7,10-20,22-23H2,1H3,(H,31,36)
• InChIKey: BKKBZOWEUYCKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl({[3-(2-{4-[4-(morpholin-4-yl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[methyl({[3-(2-{4-[4-(morpholin-4-yl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• Synonyms: 5-({methyl[3-(2-{4-[4-(4-morpholinyl)benzoyl]-1-piperazinyl}ethoxy)benzyl]amino}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.963534
• LogD (pH = 7.4): 0.89164776
• Log P: 1.9019804
• Molar Refractivity: 153.537 cm^3
• Polarizability: 58.643414 Å^3
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -1.91
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 10