1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 388082
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H25ClN2O3/c19-16-5-1-2-6-17(16)24-15-7-10-21(11-8-15)18(23)13-20-9-3-4-14(22)12-20/h1-2,5-6,14-15,22H,3-4,7-13H2
• InChIKey: ABPGPPFTVDTHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-{2-[4-(2-chlorophenoxy)-1-piperidinyl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6666123
• LogD (pH = 7.4): 0.97715247
• Log P: 1.3402807
• Molar Refractivity: 93.9808 cm^3
• Polarizability: 36.907238 Å^3
• Polar Surface Area: 53.01 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: 2.43
• LOG S: -3.85
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4