1-(carbamoylmethyl)-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 367777
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-24-12-2-3-14-13(8-12)20-16(25-14)9-19-17(23)11-4-6-21(7-5-11)10-15(18)22/h2-3,8,11H,4-7,9-10H2,1H3,(H2,18,22)(H,19,23)
• InChIKey: HRDOBRZBYIKYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.822316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4982648
• LogD (pH = 7.4): -0.9338442
• Log P: -0.66235787
• Molar Refractivity: 90.0636 cm^3
• Polarizability: 36.150112 Å^3
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.11
• LOG S: -2.94
• Polar Surface Area: 110.69 Å^2
• Rotatable Bonds: 6