1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 523940
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H30N2O3/c1-16-2-3-18(21-15-16)20(23)5-9-22(10-6-20)17-4-11-25-19(14-17)7-12-24-13-8-19/h2-3,15,17,23H,4-14H2,1H3
• InChIKey: MRJMKTLPQKHRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.661237
• LogD (pH = 7.4): -1.2463776
• Log P: 0.6842111
• Molar Refractivity: 97.5675 cm^3
• Polarizability: 38.31649 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -2.34
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 2