3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 705737
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C21H30N2O4/c24-18-4-1-3-17(13-18)14-21(26)23-10-8-16(9-11-23)6-7-20(25)22-15-19-5-2-12-27-19/h1,3-4,13,16,19,24H,2,5-12,14-15H2,(H,22,25)
• InChIKey: WLEAPIQCTILZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(3-hydroxyphenyl)acetyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4893916
• LogD (pH = 7.4): 1.4855045
• Log P: 1.4894416
• Molar Refractivity: 103.4937 cm^3
• Polarizability: 40.21835 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.69
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7