3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 702456
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: C1(CC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C20H29N3O4/c1-13(2)23-8-6-21-20(25)16(23)11-19(24)22-7-5-14-9-17(26-3)18(27-4)10-15(14)12-22/h9-10,13,16H,5-8,11-12H2,1-4H3,(H,21,25)
• InChIKey: FXINESQTKLXTCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-isopropylpiperazin-2-one
• Synonyms: 3-[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79338604
• LogD (pH = 7.4): 0.561332
• Log P: 0.7031252
• Molar Refractivity: 102.9835 cm^3
• Polarizability: 39.961906 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -0.88
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2