[3-(2-methoxyethyl)-1-(oxan-4-yl)piperidin-3-yl]methanol

• ChemBase ID: 716807
• Molecular Formular: C14H27NO3
• Molecular Mass: 257.36908
• Monoisotopic Mass: 257.19909373
• SMILES: N1(CC(CO)(CCC1)CCOC)C1CCOCC1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C14H27NO3/c1-17-10-6-14(12-16)5-2-7-15(11-14)13-3-8-18-9-4-13/h13,16H,2-12H2,1H3
• InChIKey: XOPCFGIXBQZHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyethyl)-1-(oxan-4-yl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-methoxyethyl)-1-(oxan-4-yl)piperidin-3-yl]methanol
• Synonyms: [3-(2-methoxyethyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3123019
• LogD (pH = 7.4): -2.1899712
• Log P: 0.11494076
• Molar Refractivity: 72.5309 cm^3
• Polarizability: 28.591433 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -1.78
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5