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

• ChemBase ID: 697274
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C19H27N5O/c1-3-9-24-11-6-15-17(21-14-20-15)19(24)7-12-23(13-8-19)18(25)16-5-4-10-22(16)2/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: QDQYLRKSHVOHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.253767
• LogD (pH = 7.4): 0.29966423
• Log P: 1.0477463
• Molar Refractivity: 99.569 cm^3
• Polarizability: 37.446125 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.29
• LOG S: -3.25
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3