N-[3-(1H-indol-2-yl)phenyl]-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxamide

• ChemBase ID: 479923
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: C1(C2(C1)CCCC2)C(=O)N1CCC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC21CCCC2)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N3O2/c32-26(19-10-14-31(15-11-19)27(33)23-18-28(23)12-3-4-13-28)29-22-8-5-7-20(16-22)25-17-21-6-1-2-9-24(21)30-25/h1-2,5-9,16-17,19,23,30H,3-4,10-15,18H2,(H,29,32)
• InChIKey: MCSNZTSFTBBFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-2-yl)phenyl]-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(1H-indol-2-yl)phenyl]-1-{spiro[2.4]heptane-1-carbonyl}piperidine-4-carboxamide
• Synonyms: N-[3-(1H-indol-2-yl)phenyl]-1-(spiro[2.4]hept-1-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810924
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.382736
• LogD (pH = 7.4): 4.3827386
• Log P: 4.3827386
• Molar Refractivity: 130.8414 cm^3
• Polarizability: 52.533314 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.69
• LOG S: -7.4
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4