1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase ID: 666809
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C1(C(=O)N2CCC(CC2)(O)CO)Oc2c(OC1)cccc2
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C15H19NO5/c17-10-15(19)5-7-16(8-6-15)14(18)13-9-20-11-3-1-2-4-12(11)21-13/h1-4,13,17,19H,5-10H2
• InChIKey: VZMAGHCOXQWLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-(hydroxymethyl)piperidin-4-ol
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-(hydroxymethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.656287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63154626
• LogD (pH = 7.4): -0.63154864
• Log P: -0.63154626
• Molar Refractivity: 74.3671 cm^3
• Polarizability: 29.313549 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -1.25
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 2