N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 328883
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: c1([nH]nc(c1)CNC(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)C(C)(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H33N5O3/c1-21(2,3)17-12-16(23-24-17)13-22-20(29)15-7-8-19(28)26(14-15)11-5-10-25-9-4-6-18(25)27/h12,15H,4-11,13-14H2,1-3H3,(H,22,29)(H,23,24)
• InChIKey: DHNGSLOBBMATDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.008408669
• LogD (pH = 7.4): -0.00829288
• Log P: -0.008291185
• Molar Refractivity: 110.9326 cm^3
• Polarizability: 42.40905 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.62
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 8