N-(4-chloro-2-fluorophenyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase ID: 533901
• Molecular Formular: C19H27ClFN3O2
• Molecular Mass: 383.8879832
• Monoisotopic Mass: 383.17758302
• SMILES: N1(C2CCN(CC(=O)Nc3c(cc(cc3)Cl)F)CC2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)CC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C19H27ClFN3O2/c20-15-3-4-18(17(21)10-15)22-19(26)12-23-8-5-16(6-9-23)24-7-1-2-14(11-24)13-25/h3-4,10,14,16,25H,1-2,5-9,11-13H2,(H,22,26)
• InChIKey: XOFWIGXXNUGWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}acetamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.560151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8447276
• LogD (pH = 7.4): -0.9932999
• Log P: 1.5344993
• Molar Refractivity: 103.2658 cm^3
• Polarizability: 39.24557 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -3.13
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5