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

• ChemBase ID: 475100
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)8-10-25-11-9-21-20(27)17(25)12-19(26)24(3)13-18-22-15-6-4-5-7-16(15)23-18/h4-7,14,17H,8-13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: QHNIAUYHHJHNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.468718
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8795459
• LogD (pH = 7.4): 0.8352411
• Log P: 1.175539
• Molar Refractivity: 104.2398 cm^3
• Polarizability: 41.79674 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.71
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 7