N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 675465
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(CC(C(=O)NCCN2c3c(CC2)cccc3)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H31N3O2/c25-21(18-5-3-11-24(16-18)19-8-14-26-15-9-19)22-10-13-23-12-7-17-4-1-2-6-20(17)23/h1-2,4,6,18-19H,3,5,7-16H2,(H,22,25)
• InChIKey: GFHJQYMBVNFYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.961308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7187923
• LogD (pH = 7.4): -0.7871048
• Log P: 1.7467604
• Molar Refractivity: 105.2376 cm^3
• Polarizability: 40.253727 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.71
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5