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

• ChemBase ID: 545694
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C1(C(=O)NCCN2c3c(CC2)cccc3)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c25-21(18-6-3-11-23(15-18)16-19-7-4-14-26-19)22-10-13-24-12-9-17-5-1-2-8-20(17)24/h1-2,4-5,7-8,14,18H,3,6,9-13,15-16H2,(H,22,25)
• InChIKey: XURGKDPHEKBRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydroindol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.533265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3820735
• LogD (pH = 7.4): 1.359026
• Log P: 2.570294
• Molar Refractivity: 103.7656 cm^3
• Polarizability: 39.379375 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.65
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 6