4-cyclopentyl-N-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 368619
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C18H23N5O2/c1-21-12-19-15-10-13(6-7-16(15)21)20-18(25)22-8-9-23(17(24)11-22)14-4-2-3-5-14/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,20,25)
• InChIKey: XXXHJRZZVGEIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-(1-methyl-1H-1,3-benzodiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 4-cyclopentyl-N-(1-methyl-1,3-benzodiazol-5-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 4-cyclopentyl-N-(1-methyl-1H-benzimidazol-5-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8463253
• LogD (pH = 7.4): 1.1304084
• Log P: 1.1362668
• Molar Refractivity: 95.3427 cm^3
• Polarizability: 36.90379 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -2.17
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 2