2-[(1-acetylpiperidin-4-yl)oxy]-N-(1H-indol-2-ylmethyl)-5-methoxybenzamide

• ChemBase ID: 352446
• Molecular Formular: C24H27N3O4
• Molecular Mass: 421.48888
• Monoisotopic Mass: 421.20015636
• SMILES: c1(C(=O)NCc2[nH]c3c(c2)cccc3)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cc2c([nH]1)cccc2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H27N3O4/c1-16(28)27-11-9-19(10-12-27)31-23-8-7-20(30-2)14-21(23)24(29)25-15-18-13-17-5-3-4-6-22(17)26-18/h3-8,13-14,19,26H,9-12,15H2,1-2H3,(H,25,29)
• InChIKey: NEVVXMLLIIFBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(1H-indol-2-ylmethyl)-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-(1H-indol-2-ylmethyl)-5-methoxybenzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(1H-indol-2-ylmethyl)-5-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -5.06

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.765322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7291563
• LogD (pH = 7.4): 1.7291561
• Log P: 1.7291564
• Molar Refractivity: 118.2584 cm^3
• Polarizability: 46.357613 Å^3
• Polar Surface Area: 83.66 Å^2