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

• ChemBase ID: 749256
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)CC1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)8-10-25-11-9-21-20(27)17(25)12-19(26)22-13-18-23-15-6-4-5-7-16(15)24(18)3/h4-7,14,17H,8-13H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: VFTSXQWQJGPCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8404865
• LogD (pH = 7.4): 0.84456766
• Log P: 1.175539
• Molar Refractivity: 104.2398 cm^3
• Polarizability: 41.71567 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.59
• LOG S: -2.32
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6