4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase ID: 589553
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N2CCc3c(C2)cccc3)cc(c1)OC
• InChI: InChI=1S/C24H29N3O4/c1-30-20-11-17(12-21(13-20)31-2)15-26-10-8-25-24(29)22(26)14-23(28)27-9-7-18-5-3-4-6-19(18)16-27/h3-6,11-13,22H,7-10,14-16H2,1-2H3,(H,25,29)
• InChIKey: FVEUTWALEBPFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(3,5-dimethoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -1.69
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.139741
• LogD (pH = 7.4): 1.6419696
• Log P: 1.6542153
• Molar Refractivity: 118.4287 cm^3
• Polarizability: 45.85406 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.9278555
• H Acceptors: 5