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

• ChemBase ID: 719092
• Molecular Formular: C30H36N4O3
• Molecular Mass: 500.63184
• Monoisotopic Mass: 500.27874103
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc2c1cccc2)CC1CCC(=O)N1
• InChI: InChI=1S/C30H36N4O3/c1-32(22-25-12-13-29(35)31-25)21-23-6-4-9-26(20-23)37-19-18-33-14-16-34(17-15-33)30(36)28-11-5-8-24-7-2-3-10-27(24)28/h2-11,20,25H,12-19,21-22H2,1H3,(H,31,35)
• InChIKey: UZQCESIULMPTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91940886
• LogD (pH = 7.4): 1.9825042
• Log P: 3.0019138
• Molar Refractivity: 146.4841 cm^3
• Polarizability: 57.699863 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -2.62
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 9