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

• ChemBase ID: 640033
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c2c([nH]c1CNC(=O)C1CCN(C(=O)C3CC3)CC1)ccc(c2C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H26N4O2/c1-12-3-6-16-18(13(12)2)23-17(22-16)11-21-19(25)14-7-9-24(10-8-14)20(26)15-4-5-15/h3,6,14-15H,4-5,7-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: LUXDSGFVCZYAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.241449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3518219
• LogD (pH = 7.4): 1.7870615
• Log P: 1.7974447
• Molar Refractivity: 99.6918 cm^3
• Polarizability: 39.382797 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: 1.63
• LOG S: -3.18
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4