N-[3-(1H-indazol-1-yl)propyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 698286
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C1CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C23H33N5O3/c29-22-8-7-20(18-27(22)11-4-10-26-13-15-31-16-14-26)23(30)24-9-3-12-28-21-6-2-1-5-19(21)17-25-28/h1-2,5-6,17,20H,3-4,7-16,18H2,(H,24,30)
• InChIKey: VFRAJROGXARWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.67351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3616018
• LogD (pH = 7.4): -0.066896394
• Log P: 0.052543215
• Molar Refractivity: 130.7049 cm^3
• Polarizability: 47.280834 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -2.36
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 9