N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 725433
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(CCC(=O)NCCc2ccc(cc2)O)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C17H26N2O2/c1-19-13-3-2-4-15(19)7-10-17(21)18-12-11-14-5-8-16(20)9-6-14/h5-6,8-9,15,20H,2-4,7,10-13H2,1H3,(H,18,21)
• InChIKey: NBVHQERAPLNDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[2-(4-hydroxyphenyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.213736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1536745
• LogD (pH = 7.4): 0.13198586
• Log P: 1.5127517
• Molar Refractivity: 85.4067 cm^3
• Polarizability: 33.194942 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.23
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6