1-cyclopropanecarbonyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 528016
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC(c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C20H26N4O2/c1-12-3-6-16-17(11-12)23-18(22-16)13(2)21-19(25)14-7-9-24(10-8-14)20(26)15-4-5-15/h3,6,11,13-15H,4-5,7-10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: GIEGNJMMSCQSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.663998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6084017
• LogD (pH = 7.4): 1.8485348
• Log P: 1.8527875
• Molar Refractivity: 99.1445 cm^3
• Polarizability: 39.460423 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: 1.51
• LOG S: -3.07
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4