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

• ChemBase ID: 789735
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC(=O)C1CCN(C(=O)C2CC2)CC1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N4O2/c1-3-16(19-22-17-7-4-13(2)12-18(17)23-19)24-20(26)14-8-10-25(11-9-14)21(27)15-5-6-15/h4,7,12,14-16H,3,5-6,8-11H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: WQCSZQOECCFOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.656917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.133388
• LogD (pH = 7.4): 2.371114
• Log P: 2.37531
• Molar Refractivity: 103.6685 cm^3
• Polarizability: 41.302734 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.63
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5