N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

• ChemBase ID: 817871
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)Nc2c3c(CCC3)ccc2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H25N3O3/c1-15-21(26)25(17-9-11-18(28-2)12-10-17)14-13-24(15)22(27)23-20-8-4-6-16-5-3-7-19(16)20/h4,6,8-12,15H,3,5,7,13-14H2,1-2H3,(H,23,27)
• InChIKey: UALCILXBIXPZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-4-yl)-4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3483677
• LogD (pH = 7.4): 3.3483672
• Log P: 3.3483677
• Molar Refractivity: 108.7382 cm^3
• Polarizability: 40.930798 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.58
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3