1-cyclobutanecarbonyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 611064
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-15-5-6-16-17(11-15)23-18(22-16)12-21-19(25)13-7-9-24(10-8-13)20(26)14-3-2-4-14/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: AJTCLKKJFXCQSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84159553
• LogD (pH = 7.4): 1.0538676
• Log P: 1.0574993
• Molar Refractivity: 100.6736 cm^3
• Polarizability: 40.21734 Å^3
• Polar Surface Area: 87.32 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: 1.68
• LOG S: -3.34
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5