1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 530489
• Molecular Formular: C17H24ClFN2O
• Molecular Mass: 326.8366632
• Monoisotopic Mass: 326.1561193
• SMILES: N1(C2CCN(Cc3cc(c(cc3)F)Cl)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H24ClFN2O/c18-16-11-13(1-2-17(16)19)12-20-7-3-14(4-8-20)21-9-5-15(22)6-10-21/h1-2,11,14-15,22H,3-10,12H2
• InChIKey: UYWPICGESJLFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-(3-chloro-4-fluorobenzyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8304358
• LogD (pH = 7.4): -0.31449214
• Log P: 2.006255
• Molar Refractivity: 88.7973 cm^3
• Polarizability: 34.35378 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -2.5
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3