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

• ChemBase ID: 447663
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CCN(C(=O)C3CC3)CC1)cc2)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-22-17-11-14(3-6-18(17)23(13)2)12-21-19(25)15-7-9-24(10-8-15)20(26)16-4-5-16/h3,6,11,15-16H,4-5,7-10,12H2,1-2H3,(H,21,25)
• InChIKey: PCUZYPOZJAHZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.578469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38515347
• LogD (pH = 7.4): 1.0222228
• Log P: 1.0441762
• Molar Refractivity: 99.6198 cm^3
• Polarizability: 39.376995 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.54
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4