1-{1-[(2-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 726633
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(C2CCN(Cc3c(cc(cc3)O)Cl)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C17H25ClN2O2/c18-17-11-16(22)2-1-13(17)12-19-7-3-14(4-8-19)20-9-5-15(21)6-10-20/h1-2,11,14-15,21-22H,3-10,12H2
• InChIKey: OMRMKSVXOBKLTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[(2-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-(2-chloro-4-hydroxybenzyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.684663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4289176
• LogD (pH = 7.4): -0.6394408
• Log P: 0.44974202
• Molar Refractivity: 90.5618 cm^3
• Polarizability: 35.272358 Å^3
• Polar Surface Area: 46.94 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: 1.69
• LOG S: -1.42
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3