1'-[(3-methyl-1H-indol-2-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 501899
• Molecular Formular: C23H31N5
• Molecular Mass: 377.52574
• Monoisotopic Mass: 377.25794602
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1[nH]c3c(c1C)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1[nH]c3c(c1C)cccc3)nc[nH]2
• InChI: InChI=1S/C23H31N5/c1-3-11-28-12-8-20-22(25-16-24-20)23(28)9-13-27(14-10-23)15-21-17(2)18-6-4-5-7-19(18)26-21/h4-7,16,26H,3,8-15H2,1-2H3,(H,24,25)
• InChIKey: LLLJIROTUWTFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3-methyl-1H-indol-2-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(3-methyl-1H-indol-2-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(3-methyl-1H-indol-2-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5201924
• LogD (pH = 7.4): 2.1494017
• Log P: 2.999774
• Molar Refractivity: 115.7121 cm^3
• Polarizability: 45.53337 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -3.43
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4