1-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 373269
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCC(Oc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1Cl)CCn1ccccc1=O
• InChI: InChI=1S/C19H21ClN2O3/c20-16-5-1-2-6-17(16)25-15-8-12-22(13-9-15)19(24)10-14-21-11-4-3-7-18(21)23/h1-7,11,15H,8-10,12-14H2
• InChIKey: DCMRDBZINDFPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[4-(2-chlorophenoxy)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-{3-[4-(2-chlorophenoxy)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8521993
• LogD (pH = 7.4): 1.8521994
• Log P: 1.8521994
• Molar Refractivity: 98.1306 cm^3
• Polarizability: 37.3281 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.85
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5