N-[3-(1H-indazol-1-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 328188
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2ncc3c2cccc3)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c29-22-10-9-19(17-27(22)15-11-20-7-3-4-12-24-20)23(30)25-13-5-14-28-21-8-2-1-6-18(21)16-26-28/h1-4,6-8,12,16,19H,5,9-11,13-15,17H2,(H,25,30)
• InChIKey: IQGQXRQJHWCQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97373813
• LogD (pH = 7.4): 1.0171402
• Log P: 1.0177248
• Molar Refractivity: 125.3788 cm^3
• Polarizability: 45.278984 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -4.56
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8