4-(4-chlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)butan-1-one

• ChemBase ID: 771711
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClNO2/c15-12-6-4-11(5-7-12)2-1-3-14(18)16-9-8-13(17)10-16/h4-7,13,17H,1-3,8-10H2
• InChIKey: OQRRCVLNNGJAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(3-hydroxypyrrolidin-1-yl)butan-1-one
• Synonyms: 1-[4-(4-chlorophenyl)butanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0026853
• LogD (pH = 7.4): 2.0026855
• Log P: 2.0026855
• Molar Refractivity: 71.8469 cm^3
• Polarizability: 28.032417 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.81
• LOG S: -2.7
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4