N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 521445
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c([nH]c2c1cc(NC(=O)N1CCC(CC1)c1ccncc1)cc2)C(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C21H25N5O/c1-14(2)20-24-18-4-3-17(13-19(18)25-20)23-21(27)26-11-7-16(8-12-26)15-5-9-22-10-6-15/h3-6,9-10,13-14,16H,7-8,11-12H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: JYGPBLMDYXZZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(2-isopropyl-1H-benzimidazol-5-yl)-4-pyridin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3313017
• LogD (pH = 7.4): 3.0123148
• Log P: 3.0311246
• Molar Refractivity: 106.5724 cm^3
• Polarizability: 41.44287 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -2.42
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3