N-(4-{4-[(2-acetamidoethyl)amino]piperidin-1-yl}phenyl)-4-methoxybenzamide

• ChemBase ID: 344197
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: C(=O)(Nc1ccc(N2CCC(CC2)NCCNC(=O)C)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCCNC(=O)C
• InChI: InChI=1S/C23H30N4O3/c1-17(28)24-13-14-25-19-11-15-27(16-12-19)21-7-5-20(6-8-21)26-23(29)18-3-9-22(30-2)10-4-18/h3-10,19,25H,11-16H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: BWUIEROIEJDMAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(2-acetamidoethyl)amino]piperidin-1-yl}phenyl)-4-methoxybenzamide
• IUPAC Traditional name: N-(4-{4-[(2-acetamidoethyl)amino]piperidin-1-yl}phenyl)-4-methoxybenzamide
• Synonyms: N-[4-(4-{[2-(acetylamino)ethyl]amino}-1-piperidinyl)phenyl]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.337696
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.509554
• LogD (pH = 7.4): -0.48216164
• Log P: 1.6811242
• Molar Refractivity: 120.0333 cm^3
• Polarizability: 45.17145 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.86
• LOG S: -3.56
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7