N-{1-cyclopentyl-7-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide

• ChemBase ID: 581840
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C27H33N5O2/c1-19(2)30-12-14-31(15-13-30)27(34)23-16-21(29-26(33)20-8-4-3-5-9-20)17-24-25(23)32(18-28-24)22-10-6-7-11-22/h3-5,8-9,16-19,22H,6-7,10-15H2,1-2H3,(H,29,33)
• InChIKey: OUCKAAFQJYFEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-cyclopentyl-7-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-5-yl}benzamide
• IUPAC Traditional name: N-[1-cyclopentyl-7-(4-isopropylpiperazine-1-carbonyl)-1,3-benzodiazol-5-yl]benzamide
• Synonyms: N-{1-cyclopentyl-7-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.5089598
• Log P: 3.8482618
• Molar Refractivity: 135.9012 cm^3
• Polarizability: 52.1848 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.611824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8249031

供应商提供(Chembridge)

• Log P: 4.54
• LOG S: -5.38
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1