N-{1-[4-(2-chlorophenoxy)piperidin-1-yl]-1-oxopentan-2-yl}acetamide

• ChemBase ID: 727461
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: C(=O)(N1CCC(Oc2c(Cl)cccc2)CC1)C(NC(=O)C)CCC
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)Oc1ccccc1Cl)NC(=O)C
• InChI: InChI=1S/C18H25ClN2O3/c1-3-6-16(20-13(2)22)18(23)21-11-9-14(10-12-21)24-17-8-5-4-7-15(17)19/h4-5,7-8,14,16H,3,6,9-12H2,1-2H3,(H,20,22)
• InChIKey: WAMKTWPRYMCTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(2-chlorophenoxy)piperidin-1-yl]-1-oxopentan-2-yl}acetamide
• IUPAC Traditional name: N-{1-[4-(2-chlorophenoxy)piperidin-1-yl]-1-oxopentan-2-yl}acetamide
• Synonyms: N-(1-{[4-(2-chlorophenoxy)-1-piperidinyl]carbonyl}butyl)acetamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.239578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1038916
• LogD (pH = 7.4): 2.1038861
• Log P: 2.1038918
• Molar Refractivity: 93.4707 cm^3
• Polarizability: 36.703705 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.45
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6