1'-(1H-indole-2-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 370947
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-10-27-11-7-18-20(24-15-23-18)22(27)8-12-26(13-9-22)21(28)19-14-16-5-3-4-6-17(16)25-19/h3-6,14-15,25H,2,7-13H2,1H3,(H,23,24)
• InChIKey: IPEKQUJFOSOLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4542458
• LogD (pH = 7.4): 1.0986487
• Log P: 1.8429481
• Molar Refractivity: 111.0 cm^3
• Polarizability: 43.192017 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.99
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3