N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 634740
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1nc2c(n1CCCNC(=O)C1CN(C(=O)CC1)Cc1ncccc1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H24N6O2/c28-20-10-9-16(14-26(20)15-17-6-3-4-11-22-17)21(29)23-12-5-13-27-19-8-2-1-7-18(19)24-25-27/h1-4,6-8,11,16H,5,9-10,12-15H2,(H,23,29)
• InChIKey: ITAFZMGCQDVVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76799595
• LogD (pH = 7.4): 0.78545886
• Log P: 0.7856865
• Molar Refractivity: 118.6644 cm^3
• Polarizability: 42.56577 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -3.53
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7