1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 444024
• Molecular Formular: C18H26ClFN2O2
• Molecular Mass: 356.8626432
• Monoisotopic Mass: 356.16668398
• SMILES: c1(c(cc(cc1Cl)CN1CCC(N2CCC(CC2)O)CC1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C18H26ClFN2O2/c1-24-18-16(19)10-13(11-17(18)20)12-21-6-2-14(3-7-21)22-8-4-15(23)5-9-22/h10-11,14-15,23H,2-9,12H2,1H3
• InChIKey: XUTABIJHBLLNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-(3-chloro-5-fluoro-4-methoxybenzyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8469712
• LogD (pH = 7.4): -0.46011385
• Log P: 1.8485837
• Molar Refractivity: 95.2605 cm^3
• Polarizability: 36.887856 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.1
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4