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

• ChemBase ID: 500240
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C20H29N5O/c1-3-4-11-25-12-7-16-18(22-15-21-16)20(25)8-13-24(14-9-20)19(26)17-6-5-10-23(17)2/h5-6,10,15H,3-4,7-9,11-14H2,1-2H3,(H,21,22)
• InChIKey: UXZXORHAZFOFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9708094
• LogD (pH = 7.4): 0.5970031
• Log P: 1.4923149
• Molar Refractivity: 104.17 cm^3
• Polarizability: 39.28655 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.82
• LOG S: -2.49
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 4