2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]ethan-1-ol

• ChemBase ID: 551976
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C(=O)(C1CN(CCC1)CCO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCCN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19NO4/c17-7-6-16-5-1-2-12(9-16)15(18)11-3-4-13-14(8-11)20-10-19-13/h3-4,8,12,17H,1-2,5-7,9-10H2
• InChIKey: DISAUHXHWRZCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]ethanol
• Synonyms: 1,3-benzodioxol-5-yl[1-(2-hydroxyethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1875718
• LogD (pH = 7.4): 0.54716885
• Log P: 1.1065581
• Molar Refractivity: 74.0923 cm^3
• Polarizability: 29.011398 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -0.84
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4