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

• ChemBase ID: 650594
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c([nH]cc3)ccc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C22H30N4O3/c27-21-6-5-18(16-26(21)10-2-9-25-11-13-29-14-12-25)22(28)24-15-17-3-1-4-20-19(17)7-8-23-20/h1,3-4,7-8,18,23H,2,5-6,9-16H2,(H,24,28)
• InChIKey: WFHTYVWFTXCSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.548117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84677166
• LogD (pH = 7.4): 0.44792035
• Log P: 0.5673598
• Molar Refractivity: 112.2185 cm^3
• Polarizability: 44.48508 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -1.9
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 7