1-cyclobutanecarbonyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 710966
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H26N4O2/c1-13-4-2-7-16-18(13)23-17(22-16)12-21-19(25)14-8-10-24(11-9-14)20(26)15-5-3-6-15/h2,4,7,14-15H,3,5-6,8-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: QXVZGRRNTVIETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.980704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.497216
• LogD (pH = 7.4): 1.7246469
• Log P: 1.7285919
• Molar Refractivity: 99.2516 cm^3
• Polarizability: 39.462307 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.26
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4