N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase ID: 494998
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: N1(C(=O)c2ccc(C=O)cc2)CC(CNC(=O)c2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)C(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C23H26N2O5/c1-29-20-7-3-6-19(21(20)30-2)22(27)24-13-17-5-4-12-25(14-17)23(28)18-10-8-16(15-26)9-11-18/h3,6-11,15,17H,4-5,12-14H2,1-2H3,(H,24,27)
• InChIKey: CPPFWGBOXGWDRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(4-formylbenzoyl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• Synonyms: N-{[1-(4-formylbenzoyl)-3-piperidinyl]methyl}-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.054754
• LogD (pH = 7.4): 2.0547543
• Log P: 2.0547543
• Molar Refractivity: 114.6555 cm^3
• Polarizability: 42.86537 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -4.5
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5