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

• ChemBase ID: 481652
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CCN(CC(=O)N)CC1)cc2)C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-21-15-9-13(3-4-16(15)22(12)2)10-20-18(25)14-5-7-23(8-6-14)11-17(19)24/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: BJTPALYMPAWWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.786402
• LogD (pH = 7.4): -0.5849115
• Log P: -0.29147366
• Molar Refractivity: 95.8562 cm^3
• Polarizability: 37.94933 Å^3
• Polar Surface Area: 93.25 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: -0.21
• LOG S: -2.83
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5