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

• ChemBase ID: 862008
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C2CCN(c3cc4c(OCO4)cc3)CC2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O4/c21-12-18(22)6-1-7-20(11-18)14-4-8-19(9-5-14)15-2-3-16-17(10-15)24-13-23-16/h2-3,10,14,21-22H,1,4-9,11-13H2
• InChIKey: YEATWBGFFXPNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575582
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.583263
• LogD (pH = 7.4): -1.1464002
• Log P: 0.7404585
• Molar Refractivity: 91.39 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: 1.28
• LOG S: -1.72
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 3