3-[3-(2-hydroxyphenyl)propanamido]-4-(2-methylpiperidin-1-yl)benzamide

• ChemBase ID: 414469
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(c2c(NC(=O)CCc3c(O)cccc3)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCCCC1C)C(=O)N)CCc1ccccc1O
• InChI: InChI=1S/C22H27N3O3/c1-15-6-4-5-13-25(15)19-11-9-17(22(23)28)14-18(19)24-21(27)12-10-16-7-2-3-8-20(16)26/h2-3,7-9,11,14-15,26H,4-6,10,12-13H2,1H3,(H2,23,28)(H,24,27)
• InChIKey: NIMHFUVYKMGSKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-hydroxyphenyl)propanamido]-4-(2-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-[3-(2-hydroxyphenyl)propanamido]-4-(2-methylpiperidin-1-yl)benzamide
• Synonyms: 3-{[3-(2-hydroxyphenyl)propanoyl]amino}-4-(2-methylpiperidin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365851
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4108264
• LogD (pH = 7.4): 3.4072664
• Log P: 3.4119246
• Molar Refractivity: 112.2926 cm^3
• Polarizability: 41.538483 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.28
• LOG S: -4.21
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6