1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase ID: 550021
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C18H25NO3/c1-2-8-18(14-21)9-3-10-19(13-18)17(22)11-15-4-6-16(12-20)7-5-15/h2,4-7,20-21H,1,3,8-14H2
• InChIKey: SYWBZILHNJSLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• Synonyms: (3-allyl-1-{[4-(hydroxymethyl)phenyl]acetyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3817717
• LogD (pH = 7.4): 1.3817718
• Log P: 1.3817718
• Molar Refractivity: 87.8296 cm^3
• Polarizability: 33.8941 Å^3
• Polar Surface Area: 60.77 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: 1.27
• LOG S: -2.5
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6