1'-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 694303
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1Oc3c(OC1)cccc3)CC2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H24N4O3/c1-23-9-6-14-18(22-13-21-14)20(23)7-10-24(11-8-20)19(25)17-12-26-15-4-2-3-5-16(15)27-17/h2-5,13,17H,6-12H2,1H3,(H,21,22)
• InChIKey: WZHOBTCCACWKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.500845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2668606
• LogD (pH = 7.4): 0.13915795
• Log P: 0.49034387
• Molar Refractivity: 100.2945 cm^3
• Polarizability: 38.83156 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.9
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 1