N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 537379
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(N(CC3)C)cc2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C23H34N4O3/c1-25-10-7-19-15-18(3-5-21(19)25)16-24-23(29)20-4-6-22(28)27(17-20)9-2-8-26-11-13-30-14-12-26/h3,5,15,20H,2,4,6-14,16-17H2,1H3,(H,24,29)
• InChIKey: ALGPXHVRQSXACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.621779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81423944
• LogD (pH = 7.4): 0.49687722
• Log P: 0.6165301
• Molar Refractivity: 118.8702 cm^3
• Polarizability: 45.148422 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -1.0
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7