1-(2-chlorophenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

• ChemBase ID: 402761
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: N1(C(=O)CN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1Cl)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C20H20ClN3O2/c21-16-7-3-4-8-18(16)24-10-9-23(13-19(24)25)20(26)17-11-14-5-1-2-6-15(14)12-22-17/h1-8,17,22H,9-13H2/t17-/m1/s1
• InChIKey: CJXAGWORENCGJG-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.269398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.036703307
• LogD (pH = 7.4): 1.6981236
• Log P: 2.1107032
• Molar Refractivity: 100.3747 cm^3
• Polarizability: 39.00602 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.9
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2