1-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 597415
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C19H22ClN3O2/c20-17-5-3-4-16(14-17)15-21-10-12-23(13-11-21)19(25)7-9-22-8-2-1-6-18(22)24/h1-6,8,14H,7,9-13,15H2
• InChIKey: IDLXXRVGFGUIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-oxopropyl)pyridin-2-one
• Synonyms: 1-{3-[4-(3-chlorobenzyl)-1-piperazinyl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0239688
• LogD (pH = 7.4): 1.7471364
• Log P: 1.7715809
• Molar Refractivity: 100.8091 cm^3
• Polarizability: 38.13765 Å^3
• Polar Surface Area: 43.86 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: 1.65
• LOG S: -3.23
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5