N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase ID: 490287
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCC3CN(C(=O)C3)CC)CC2)ccc1
• Canonical SMILES: CCN1CC(CC1=O)CNC1CCN(CC1)c1cccc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H34N4O3/c1-3-29-18-19(15-25(29)31)17-27-20-11-13-30(14-12-20)22-8-6-7-21(16-22)28-26(32)23-9-4-5-10-24(23)33-2/h4-10,16,19-20,27H,3,11-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: SBPOJHYJUJQIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• Synonyms: N-[3-(4-{[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]amino}-1-piperidinyl)phenyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0887269
• LogD (pH = 7.4): -0.717248
• Log P: 2.148564
• Molar Refractivity: 132.5831 cm^3
• Polarizability: 49.97113 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -4.0
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6