3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 522149
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C16H22N2O3/c17-15(20)7-6-12-4-2-8-18(11-12)16(21)10-13-3-1-5-14(19)9-13/h1,3,5,9,12,19H,2,4,6-8,10-11H2,(H2,17,20)
• InChIKey: WJXHCVNCJDWUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[(3-hydroxyphenyl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9250803
• LogD (pH = 7.4): 0.92119306
• Log P: 0.9251302
• Molar Refractivity: 80.2653 cm^3
• Polarizability: 31.043228 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -1.06
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 5