1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 617039
• Molecular Formular: C18H20Cl2N2O2
• Molecular Mass: 367.2696
• Monoisotopic Mass: 366.09018325
• SMILES: c1(c(c(cc(c1)Cl)Cl)O)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C18H20Cl2N2O2/c1-12-2-3-16(21-10-12)18(24)4-6-22(7-5-18)11-13-8-14(19)9-15(20)17(13)23/h2-3,8-10,23-24H,4-7,11H2,1H3
• InChIKey: QLBQQHHHLCIZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-(3,5-dichloro-2-hydroxybenzyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2552676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6174325
• LogD (pH = 7.4): 2.322207
• Log P: 2.3365304
• Molar Refractivity: 96.93 cm^3
• Polarizability: 37.621475 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -1.98
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3