N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase ID: 786551
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12c(non1)ccc(c2)CN(C(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C16H21N5O3/c1-20(9-11-2-3-13-14(8-11)19-24-18-13)16(23)12-4-6-21(7-5-12)10-15(17)22/h2-3,8,12H,4-7,9-10H2,1H3,(H2,17,22)
• InChIKey: VMGATNZHIZDBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(carbamoylmethyl)-N-methylpiperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.115034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0815413
• LogD (pH = 7.4): -0.57499564
• Log P: -0.35077387
• Molar Refractivity: 88.5818 cm^3
• Polarizability: 34.61767 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.21
• LOG S: -2.75
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5