1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase ID: 712587
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C17H25NO4/c1-22-15-8-6-14(7-9-15)4-2-5-16(20)18-11-3-10-17(21,12-18)13-19/h6-9,19,21H,2-5,10-13H2,1H3
• InChIKey: DVYNAFAEMANZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC Traditional name: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• Synonyms: 3-(hydroxymethyl)-1-[4-(4-methoxyphenyl)butanoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9919986
• LogD (pH = 7.4): 0.9919986
• Log P: 0.9919989
• Molar Refractivity: 84.3318 cm^3
• Polarizability: 32.98994 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.34
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6