2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 362039
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H32N4O2/c29-23(26-11-3-4-12-26)19-7-5-13-28(17-19)20-9-14-27(15-10-20)24(30)22-16-18-6-1-2-8-21(18)25-22/h1-2,6,8,16,19-20,25H,3-5,7,9-15,17H2
• InChIKey: VFZJYFBIWWTRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 1'-(1H-indol-2-ylcarbonyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.7294 cm^3
• Polarizability: 46.547337 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.330713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7954681
• LogD (pH = 7.4): -0.5176791
• Log P: 1.5920326

供应商提供(Chembridge)

• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -3.09