1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase ID: 574882
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(c2cc3c(OCO3)cc2)CCC(N2CCC(CC2)(O)CO)CC1
• Canonical SMILES: OCC1(O)CCN(CC1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O4/c21-12-18(22)5-9-20(10-6-18)14-3-7-19(8-4-14)15-1-2-16-17(11-15)24-13-23-16/h1-2,11,14,21-22H,3-10,12-13H2
• InChIKey: LNACKQYEELYHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
• Synonyms: 1'-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807706
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9265428
• LogD (pH = 7.4): -1.3374494
• Log P: 0.28305557
• Molar Refractivity: 91.6108 cm^3
• Polarizability: 35.514194 Å^3
• Polar Surface Area: 65.4 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: 0.92
• LOG S: -1.42
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 3