(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(quinoxaline-5-carbonyl)piperidin-3-ol

• ChemBase ID: 568739
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: C(=O)(c1c2nccnc2ccc1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C21H19N3O4/c25-17-11-24(21(26)15-2-1-3-16-20(15)23-8-7-22-16)9-6-14(17)13-4-5-18-19(10-13)28-12-27-18/h1-5,7-8,10,14,17,25H,6,9,11-12H2/t14-,17+/m0/s1
• InChIKey: BPXTYCPQMQMLJL-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(quinoxaline-5-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(quinoxaline-5-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(quinoxalin-5-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4677305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.49454
• LogD (pH = 7.4): 1.4945436
• Log P: 1.4945436
• Molar Refractivity: 100.1592 cm^3
• Polarizability: 40.050167 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.3
• LOG S: -3.06
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2