(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-ol

• ChemBase ID: 528030
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H21N3O4/c1-13-3-2-7-23-10-16(22-20(13)23)21(26)24-8-6-15(17(25)11-24)14-4-5-18-19(9-14)28-12-27-18/h2-5,7,9-10,15,17,25H,6,8,11-12H2,1H3/t15-,17+/m0/s1
• InChIKey: QWZGLDJTNOXAKU-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8462739
• LogD (pH = 7.4): 1.8541845
• Log P: 1.8542863
• Molar Refractivity: 103.3144 cm^3
• Polarizability: 39.075596 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.48
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2