1-[(2-chloro-4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase ID: 531355
• Molecular Formular: C17H24ClFN2O
• Molecular Mass: 326.8366632
• Monoisotopic Mass: 326.1561193
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24ClFN2O/c18-16-10-15(19)5-4-14(16)11-21-9-3-6-17(22,13-21)12-20-7-1-2-8-20/h4-5,10,22H,1-3,6-9,11-13H2
• InChIKey: AXOJUGOQBNSARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2079301
• LogD (pH = 7.4): 0.2789363
• Log P: 2.7850623
• Molar Refractivity: 88.5751 cm^3
• Polarizability: 34.33452 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -2.84
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4