1-[1'-(2-hydroxy-5-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 433765
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(ccc(c1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)O
• InChI: InChI=1S/C20H24N4O4/c1-13(25)24-8-5-16-18(22-12-21-16)20(24)6-9-23(10-7-20)19(27)15-11-14(28-2)3-4-17(15)26/h3-4,11-12,26H,5-10H2,1-2H3,(H,21,22)
• InChIKey: WZMMODNNNSSJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(2-hydroxy-5-methoxybenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[1'-(2-hydroxy-5-methoxybenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 2-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.607289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09438166
• LogD (pH = 7.4): 0.32241124
• Log P: 0.3605124
• Molar Refractivity: 103.4787 cm^3
• Polarizability: 39.069317 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -1.96
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 2