(1r,4r)-4-[(3-propoxypiperidin-1-yl)methyl]cyclohexan-1-ol

• ChemBase ID: 494355
• Molecular Formular: C15H29NO2
• Molecular Mass: 255.39626
• Monoisotopic Mass: 255.21982917
• SMILES: N1(C[C@@H]2CC[C@H](CC2)O)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C15H29NO2/c1-2-10-18-15-4-3-9-16(12-15)11-13-5-7-14(17)8-6-13/h13-15,17H,2-12H2,1H3/t13-,14-,15?
• InChIKey: GDKDMOCIJMLCJS-YEFDVDDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(3-propoxypiperidin-1-yl)methyl]cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-[(3-propoxypiperidin-1-yl)methyl]cyclohexan-1-ol
• Synonyms: trans-4-[(3-propoxy-1-piperidinyl)methyl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.082466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2173262
• LogD (pH = 7.4): -0.124509506
• Log P: 2.2156537
• Molar Refractivity: 74.9299 cm^3
• Polarizability: 29.737045 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -2.52
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3