2-(3-chlorophenyl)-2-hydroxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 623638
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N1CCC(CC1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C18H23ClN2O3/c19-15-5-3-4-14(12-15)16(22)18(24)21-10-6-13(7-11-21)17(23)20-8-1-2-9-20/h3-5,12-13,16,22H,1-2,6-11H2
• InChIKey: ISNACBTUGXRVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-hydroxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-hydroxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 1-(3-chlorophenyl)-2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.368554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.259607
• LogD (pH = 7.4): 1.2596028
• Log P: 1.2596074
• Molar Refractivity: 92.6627 cm^3
• Polarizability: 35.903107 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.35
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3