N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 684948
• Molecular Formular: C21H33N5O3
• Molecular Mass: 403.51842
• Monoisotopic Mass: 403.25833994
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1CN(C(=O)CC1)CCN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C21H33N5O3/c1-24(15-19-17-4-2-3-5-18(17)22-23-19)21(28)16-6-7-20(27)26(14-16)9-8-25-10-12-29-13-11-25/h16H,2-15H2,1H3,(H,22,23)
• InChIKey: ZOFSKAQESOJIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64564925
• LogD (pH = 7.4): 0.1996686
• Log P: 0.23431787
• Molar Refractivity: 111.8422 cm^3
• Polarizability: 42.607525 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -1.4
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 6