N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 472326
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)9-11-26-12-10-23-22(28)20(26)13-21(27)25(4)14-19-16(3)17-7-5-6-8-18(17)24-19/h5-8,15,20,24H,9-14H2,1-4H3,(H,23,28)
• InChIKey: FOBJQKJHBOWIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29974788
• LogD (pH = 7.4): 1.9599822
• Log P: 2.3482988
• Molar Refractivity: 112.0075 cm^3
• Polarizability: 44.456223 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -2.64
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 6