N-methyl-2-(3-oxo-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 861873
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H25N5O2/c1-12(2)23-14-7-5-4-6-13(14)21-16(23)11-22-9-8-20-18(25)15(22)10-17(24)19-3/h4-7,12,15H,8-11H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: AXVGAUWGCVUWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-oxo-1-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: 2-{1-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: 2-{1-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07001485
• LogD (pH = 7.4): 0.33339602
• Log P: 0.33800387
• Molar Refractivity: 94.985 cm^3
• Polarizability: 38.031193 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.65
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5