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

• ChemBase ID: 582531
• Molecular Formular: C21H28N6O3
• Molecular Mass: 412.48542
• Monoisotopic Mass: 412.22228879
• SMILES: n1nc2c(n1CCNC(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H28N6O3/c28-19-7-3-11-25(19)12-4-13-26-15-16(8-9-20(26)29)21(30)22-10-14-27-18-6-2-1-5-17(18)23-24-27/h1-2,5-6,16H,3-4,7-15H2,(H,22,30)
• InChIKey: DNLXKDBPCJWNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33004862
• LogD (pH = 7.4): -0.33004433
• Log P: -0.33004427
• Molar Refractivity: 121.9165 cm^3
• Polarizability: 43.579594 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -2.12
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 8