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

• ChemBase ID: 751060
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(CCC(=O)NCc2ccc(cc2)O)CCCC1)C
• Canonical SMILES: O=C(NCc1ccc(cc1)O)CCC1CCCCN1C
• InChI: InChI=1S/C16H24N2O2/c1-18-11-3-2-4-14(18)7-10-16(20)17-12-13-5-8-15(19)9-6-13/h5-6,8-9,14,19H,2-4,7,10-12H2,1H3,(H,17,20)
• InChIKey: XPZHKYGWIYIRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.205729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4421896
• LogD (pH = 7.4): -0.1561996
• Log P: 1.2131894
• Molar Refractivity: 80.6517 cm^3
• Polarizability: 31.349993 Å^3
• Polar Surface Area: 52.57 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: 1.36
• LOG S: -1.8
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5