1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 321269
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C14H18ClNO4/c15-11-5-13-12(19-9-20-13)4-10(11)6-16-3-1-2-14(18,7-16)8-17/h4-5,17-18H,1-3,6-9H2
• InChIKey: RYNNQDZKDFUYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3853521
• LogD (pH = 7.4): 0.99731266
• Log P: 1.15105
• Molar Refractivity: 74.8578 cm^3
• Polarizability: 29.650703 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -1.49
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3