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

• ChemBase ID: 431321
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)C(C)(C)C)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)17-10-16(23-24-17)11-22-19(27)14-7-8-18(26)25(12-14)13-15-6-4-5-9-21-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: RTFUXZQYXGMWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0296762
• LogD (pH = 7.4): 1.0472506
• Log P: 1.0474799
• Molar Refractivity: 102.8151 cm^3
• Polarizability: 39.54428 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -3.54
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6