2-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 531102
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23NO4/c1-2-6-18(12-20)7-3-8-19(11-18)17(21)10-14-4-5-15-16(9-14)23-13-22-15/h2,4-5,9,20H,1,3,6-8,10-13H2
• InChIKey: RDGRSJCAWQRHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• Synonyms: [3-allyl-1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.772355
• LogD (pH = 7.4): 1.7723551
• Log P: 1.7723551
• Molar Refractivity: 86.7806 cm^3
• Polarizability: 33.912796 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.5
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5